MONOCROTALINE(315-22-0) IR1
Product NameMONOCROTALINE
CAS315-22-0
Molecular FormulaC16H23NO6
Molecular Weight325.36
InChIInChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
InChIKey QVCMHGGNRFRMAD-XFGHUUIASA-N
SmilesN12CC=C3COC(=O)[C@@](O)(C)[C@@](O)(C)[C@@H](C)C(=O)O[C@@]([H])([C@]13[H])CC2
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MassMS-NW-9106 monocrotaline C16H23NO6 (Mass of molecular ion: 325)
Source Temperature: 230 °C Sample Temperature: 170 °C Direct, 75 eV
15.0 1.7 17.0 2.4 18.0 13.6 27.0 4.2 28.0 5.6 29.0 4.0 39.0 2.7 41.0 6.2 42.0 3.0 43.0 31.3 44.0 4.5 45.0 3.4 51.0 1.0 52.0 1.3 53.0 6.5 54.0 2.6 55.0 4.3 56.0 2.3 57.0 5.9 65.0 2.2 66.0 2.2 67.0 6.1 68.0 2.8 69.0 1.3 70.0 1.3 71.0 1.1 72.0 2.0 77.0 2.7 78.0 1.5 79.0 3.1 80.0 14.9 81.0 3.8 82.0 3.6 83.0 2.4 87.0 2.0 89.0 1.0 90.0 1.6 91.0 2.9 92.0 3.1 93.0 48.8 94.0 30.5 95.0 19.7 96.0 2.0 98.0 2.2 99.0 5.0 104.0 3.0 105.0 1.2 106.0 8.4 107.0 2.2 108.0 9.8 109.0 5.7 110.0 1.0 111.0 1.4 115.0 1.8 117.0 4.0 118.0 9.1 119.0 73.0 120.0 100.0 121.0 23.5 122.0 5.1 123.0 3.0 124.0 1.2 136.0 48.6 137.0 18.3 138.0 11.9 139.0 2.3 140.0 3.8 148.0 1.1 157.0 7.9 164.0 2.3 165.0 2.0 166.0 1.6 183.0 2.2 192.0 1.4 193.0 2.4 194.0 2.8 195.0 1.0 236.0 50.1 237.0 16.0 238.0 4.8 254.0 2.5 325.0 1.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C16 H23 N O6 saturated in DMSO-d6 monocrotaline 
Assign. Shift(ppm)
A 6.056 B 4.983 C *1 4.579 D *1 4.438 E 4.267 F *2 3.71 G *2 3.42 J *3 3.00 K 2.99 L *3 3.55 M *4 1.94 N *4 1.82 P *5 1.311 Q *5 1.187 R 1.076 H2O SIGNAL SUPPRESSED AT 3.5 PPM. THE SIGNAL L OVERLAPPED BY THE SOLVENT SIGNAL.
Hz ppm Int.2421.26 6.059 156 2419.68 6.055 157 1997.44 4.998 48 1994.75 4.992 61 1991.94 4.985 86 1988.89 4.977 90 1986.45 4.971 60 1983.52 4.964 49 1836.30 4.595 94 1824.83 4.567 136 1778.69 4.451 167 1767.21 4.422 118 1705.20 4.267 64 1502.93 3.761 31 1502.20 3.759 31 1501.95 3.759 31 1501.34 3.757 33 1500.49 3.755 33 1500.00 3.754 32 1499.51 3.753 31 1499.27 3.752 31 1486.57 3.720 35 1486.33 3.720 35 1485.96 3.719 36 1485.11 3.717 36 1484.62 3.715 36 1484.01 3.714 34 1483.52 3.713 34 1483.15 3.712 34 1482.79 3.711 32 1482.54 3.710 32 1481.81 3.708 30 1475.71 3.693 31 1474.00 3.689 47 1473.63 3.688 49 1473.27 3.687 47 1472.78 3.686 48 1472.41 3.685 49 1471.68 3.683 49 1470.58 3.680 63 1369.14 3.426 53 1358.28 3.399 41 1204.59 3.015 78 1202.15 3.009 58 1201.78 3.008 58 1201.42 3.007 59 1197.27 2.996 210 1192.99 2.986 63 1192.14 2.983 64 1189.94 2.978 200 1182.74 2.960 48 1019.04 2.550 57 1004.03 2.513 39 775.39 1.941 44 734.86 1.839 57 524.17 1.312 1000 480.71 1.203 30 474.61 1.188 929 468.87 1.174 33 433.84 1.086 594 429.81 1.076 72 426.51 1.068 584
KBr disc
