Vitamin K1(84-80-0) IR1
Product NameVitamin K1
CAS84-80-0
Molecular FormulaC31H46O2
Molecular Weight450.7
InChIInChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey MBWXNTAXLNYFJB-NKFFZRIASA-N
SmilesC1(=O)C2=C(C=CC=C2)C(=O)C(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C1C
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MassMS-NW-1509 phylloquinone C31H46O2 (Mass of molecular ion: 450)
Source Temperature: 230 °C Sample Temperature: 260 °C Direct, 75 eV
18.0 1.7 27.0 3.4 29.0 12.3 39.0 2.7 41.0 25.2 42.0 3.0 43.0 47.6 44.0 1.5 53.0 2.3 55.0 26.2 56.0 4.5 57.0 33.5 58.0 1.4 67.0 3.7 68.0 1.9 69.0 19.8 70.0 2.7 71.0 14.0 76.0 2.0 77.0 3.9 79.0 2.2 80.0 1.0 81.0 7.0 82.0 2.0 83.0 9.1 84.0 1.0 85.0 5.4 91.0 2.2 93.0 2.1 94.0 1.4 95.0 5.0 96.0 1.0 97.0 5.9 99.0 1.0 104.0 2.1 105.0 6.8 107.0 1.4 109.0 4.0 111.0 3.1 115.0 2.7 121.0 1.1 123.0 2.2 125.0 1.3 127.0 1.0 128.0 2.4 129.0 2.5 133.0 3.4 137.0 1.2 141.0 2.7 142.0 1.0 147.0 2.0 152.0 1.4 153.0 1.5 155.0 1.0 157.0 2.7 158.0 2.6 159.0 1.5 161.0 1.2 165.0 2.1 166.0 1.0 169.0 2.2 171.0 2.6 172.0 1.0 173.0 1.5 174.0 3.5 178.0 1.6 179.0 1.7 181.0 3.8 182.0 1.3 183.0 1.4 185.0 1.2 186.0 54.0 187.0 33.0 188.0 5.8 193.0 1.1 195.0 2.4 196.0 1.6 197.0 10.8 198.0 34.7 199.0 9.2 200.0 4.8 201.0 1.1 207.0 1.1 208.0 1.0 209.0 3.0 210.0 2.9 211.0 8.2 212.0 3.1 213.0 2.3 221.0 1.5 222.0 1.3 223.0 3.1 224.0 6.0 225.0 77.7 226.0 28.3 227.0 11.8 228.0 2.1 237.0 1.3 238.0 1.7 239.0 6.2 240.0 2.2 241.0 1.7 242.0 1.6 251.0 1.0 253.0 1.6 254.0 1.5 267.0 2.1 435.0 4.4 436.0 2.0 448.0 2.4 449.0 1.4 450.0 100.0 451.0 33.9 452.0 9.6 453.0 1.9
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C31 H46 O2 0.02 ml : 0.5 ml CDCl3 phylloquinone 
Assign. Shift(ppm)
A 8.03 B 7.65 C 5.012 D 3.356 E 2.177 F 1.95 G 1.780 J 1.73 to 0.95 K 0.86 L 0.83
Hz ppm Int.725.19 8.098 109 724.25 8.087 57 722.13 8.064 116 721.44 8.056 115 720.88 8.050 66 720.31 8.043 63 719.19 8.031 192 718.50 8.023 75 716.25 7.998 170 715.63 7.991 176 711.44 7.944 35 693.13 7.740 42 689.06 7.694 256 685.69 7.657 212 683.31 7.630 173 679.94 7.593 179 449.88 5.024 49 448.63 5.010 48 447.50 4.997 30 304.00 3.395 108 297.06 3.317 100 194.94 2.177 823 191.75 2.142 30 180.75 2.019 37 180.06 2.011 33 179.44 2.004 33 174.63 1.950 63 170.88 1.908 34 168.31 1.880 52 168.00 1.876 52 160.00 1.787 330 158.81 1.774 339 138.88 1.551 31 136.19 1.521 47 135.56 1.514 45 134.00 1.497 51 130.44 1.457 72 129.81 1.450 70 129.13 1.442 72 127.56 1.425 75 127.19 1.421 74 123.25 1.377 115 122.94 1.373 116 121.94 1.362 116 117.25 1.310 187 115.13 1.286 178 106.88 1.194 412 93.94 1.049 110 90.75 1.014 78 88.88 0.993 69 88.13 0.985 68 85.69 0.957 51 85.56 0.956 51 84.56 0.945 52 79.81 0.892 1000 76.19 0.851 431 73.69 0.823 789 70.50 0.788 309
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1H NMR 399.65 MHz C31 H46 O2 0.02 ml : 0.5 ml CDCl3 phylloquinone Assign. Shift(ppm)
A 8.06 B 7.67 C 5.013 D 3.364 E 2.184 F 1.946 G 1.782 J 1.51 K 1.45 to 0.95 L 0.860 M *1 0.823 N *1 0.817 J(J,L)=6.7HZ.
Hz ppm Int.3227.78 8.077 103 3227.29 8.076 128 3224.49 8.069 193 3223.88 8.067 186 3222.66 8.064 109 3221.56 8.061 143 3221.07 8.060 144 3220.09 8.058 109 3218.75 8.054 197 3218.26 8.053 224 3215.33 8.046 136 3214.84 8.045 116 3069.58 7.681 263 3066.77 7.674 162 3065.80 7.672 190 3064.33 7.668 173 3063.23 7.665 174 3060.55 7.659 278 2003.42 5.013 73 2002.20 5.010 74 1347.66 3.373 159 1340.70 3.355 155 872.92 2.185 924 777.83 1.947 96 770.26 1.928 62 712.52 1.783 480 711.43 1.781 465 611.21 1.530 73 604.61 1.513 93 598.02 1.497 81 557.01 1.394 61 551.76 1.381 80 550.42 1.378 77 548.22 1.372 81 546.26 1.367 98 544.68 1.363 101 543.33 1.360 105 541.38 1.355 106 537.96 1.347 117 536.01 1.342 117 534.67 1.338 117 528.93 1.324 116 526.37 1.318 104 523.07 1.309 102 521.12 1.304 93 519.17 1.300 86 516.11 1.292 92 513.79 1.286 122 510.25 1.277 86 509.03 1.274 93 505.00 1.264 168 502.56 1.258 174 501.22 1.255 170 499.02 1.249 157 497.44 1.245 167 495.24 1.240 144 491.94 1.231 163 490.97 1.229 171 489.26 1.225 163 485.96 1.216 156 484.01 1.212 152 480.47 1.203 118 478.64 1.198 139 473.63 1.186 113 471.44 1.180 82 468.02 1.172 78 464.97 1.164 74 459.47 1.150 120 458.86 1.149 118 454.47 1.138 116 451.90 1.131 138 449.71 1.126 113 447.63 1.121 104 445.31 1.115 109 443.85 1.111 95 443.12 1.109 97 438.72 1.098 63 436.16 1.092 58 429.93 1.076 63 429.08 1.074 62 425.54 1.065 70 422.12 1.057 102 419.56 1.050 97 417.11 1.044 103 415.28 1.040 118 414.55 1.038 120 412.72 1.033 118 410.16 1.027 122 407.84 1.021 107 402.34 1.007 110 348.27 0.872 343 346.68 0.868 1000 339.97 0.851 944 332.03 0.831 615 329.47 0.825 558 325.44 0.815 555 322.88 0.808 482
CCl4 solution
liquid film
