3-(2-chloro-10-phenothiazinyl)-N,N-dimethylpropylamine O-(bis(p-hydroxyphenyl)methyl)benzoate(102974-44-7) MS
Product Name3-(2-chloro-10-phenothiazinyl)-N,N-dimethylpropylamine O-(bis(p-hydroxyphenyl)methyl)benzoate
CAS102974-44-7
Molecular FormulaC37H35ClN2O4S
Molecular Weight639.2028
InChIInChI=1S/C20H16O4.C17H19ClN2S/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24;1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h1-12,19,21-22H,(H,23,24);3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey ZRZQLIGMSARLBW-UHFFFAOYSA-N
SmilesN(C)(C)CCCN1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2.C(O)(=O)C1=CC=CC=C1C(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
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MassMS-IW-4295 3-(2-chloro-10-phenothiazinyl)-N,N-dimethylpropylamine O-(bis(p-hydroxyphenyl)methyl)benzoate C17H19ClN2S C20H16O4(Mass of molecular ion: 318)
Source Temperature: 170 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 2.5 28.0 1.1 30.0 1.9 39.0 1.4 42.0 2.8 43.0 1.4 44.0 2.9 51.0 1.0 55.0 1.7 57.0 1.4 58.0 72.1 59.0 3.7 63.0 1.1 65.0 1.5 70.0 2.7 71.0 2.0 72.0 2.7 76.0 1.0 77.0 2.5 84.0 3.1 85.0 14.7 86.0 34.4 87.0 2.1 94.0 2.5 101.0 1.7 105.0 2.3 113.0 3.3 113.5 1.0 115.0 1.9 119.0 1.7 121.0 2.5 127.0 1.3 127.5 1.7 128.0 2.4 133.0 3.9 139.0 1.3 141.0 1.9 142.0 3.8 151.0 3.2 152.0 4.8 153.0 3.1 165.0 1.0 169.0 1.4 180.0 1.5 181.0 9.4 182.0 2.1 189.0 1.1 196.0 1.7 197.0 7.8 198.0 3.7 199.0 10.5 200.0 2.3 201.0 1.2 202.0 1.7 209.0 4.8 210.0 2.0 211.0 1.3 212.0 1.5 213.0 1.4 214.0 3.7 215.0 2.2 216.0 1.5 225.0 11.4 226.0 11.6 227.0 3.1 228.0 1.1 231.0 1.1 232.0 5.4 233.0 9.9 234.0 3.4 235.0 3.7 236.0 1.0 237.0 1.1 238.0 1.3 239.0 1.0 244.0 1.2 245.0 1.3 246.0 3.8 247.0 4.5 248.0 1.9 249.0 1.5 255.0 2.0 256.0 1.0 257.0 6.5 258.0 1.9 259.0 1.3 260.0 1.3 272.0 14.9 273.0 20.2 274.0 12.3 275.0 4.9 276.0 1.2 284.0 1.3 285.0 1.9 301.0 3.4 302.0 100.0 303.0 22.4 304.0 3.2 318.0 47.7 319.0 10.8 320.0 46.3 321.0 9.8 322.0 2.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C17 H19 Cl N2 S 0.037 g : 0.5 ml DMSO-d6 3-(2-chloro-10-phenothiazinyl)-N,N-dimethylpropylamine o-(bis(p-hydroxyphenyl)methyl)benzoate 
Assign. Shift(ppm)
A 7.665 B 7.331 C 7.21 D 7.20 E 7.17 F 7.152 G 7.095 J 7.052 K 6.99 L 6.98 M 6.97 N 6.809 P 6.673 Q 6.507 R 4.5 S 3.915 T 2.54 U 2.246 V 1.854 ASSIGNED BY H-H COSY.
Hz ppm Int.3067.99 7.677 72 3066.53 7.674 76 3060.30 7.658 81 3058.96 7.655 80 2938.84 7.354 34 2937.38 7.350 36 2931.27 7.335 71 2929.81 7.331 70 2923.71 7.316 50 2922.24 7.312 49 2890.99 7.234 56 2889.89 7.232 59 2885.38 7.220 56 2883.67 7.216 114 2882.32 7.213 96 2875.85 7.196 111 2869.14 7.180 132 2868.53 7.178 125 2867.92 7.177 121 2862.92 7.164 195 2861.57 7.161 141 2860.11 7.157 102 2854.74 7.144 220 2836.79 7.099 137 2834.72 7.094 149 2821.53 7.061 93 2814.09 7.042 73 2813.35 7.040 72 2800.42 7.008 119 2798.34 7.002 112 2792.11 6.987 183 2790.28 6.982 176 2785.40 6.970 114 2784.18 6.967 130 2778.08 6.952 53 2776.98 6.949 48 2726.32 6.822 288 2717.77 6.801 379 2671.02 6.684 431 2664.31 6.667 141 2662.48 6.663 340 2600.59 6.508 146 1571.78 3.933 73 1564.94 3.916 121 1558.11 3.899 74 1021.36 2.556 71 1014.16 2.538 142 908.69 2.274 31 897.71 2.247 1000 886.72 2.219 30 747.56 1.871 61 740.72 1.854 83 733.89 1.837 58
in CDCl3
KBr disc
nujol mull
