炔諾酮醋酸酯(51-98-9)核磁圖(1HNMR)
InChI:InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/s3
InChIKey: IMONTRJLAWHYGT-SEOHMKELNA-N
Smiles:C[C@]12CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(C#C)OC(=O)C |&1:1,4,6,16,18,22,r|
400 MHz in CDCl3
400 MHz in DMSO-d6
-
| 1H NMR |
399.65 MHz |
| C22 H28 O3
|
0.057 g : 0.5 ml CDCl3
|
| 17alpha-ethynyl-19-nortestosterone acetate
|
 |
Assign. Shift(ppm)
A 5.833
B *1 2.751
C 2.613
D 2.489
E 2.414
F 2.29
G 2.28
J 2.11
K 2.050
L *1 2.04
M 1.93
N 1.86
P 1.85
Q *2 1.77
R 1.74
S 1.57
T *2 1.37
U 1.280
V 1.123
W 0.935
X 0.935
ASSIGNED BY H-H COSY.
|
Hz ppm Int.
2331.30 5.834 92
1100.22 2.753 34
1099.37 2.751 33
1094.36 2.739 32
1044.31 2.614 396
989.38 2.476 34
988.04 2.473 33
974.49 2.439 31
957.52 2.396 34
925.42 2.316 47
919.43 2.301 64
916.63 2.294 33
912.35 2.283 58
909.42 2.276 68
906.98 2.270 78
904.79 2.264 39
893.80 2.237 35
831.18 2.080 47
827.64 2.071 41
819.21 2.050 1000
815.67 2.041 51
812.99 2.035 34
760.38 1.903 30
747.07 1.870 56
744.87 1.864 41
742.19 1.858 46
734.25 1.838 46
732.06 1.832 39
729.25 1.825 41
705.08 1.765 49
702.88 1.759 56
701.42 1.756 49
698.61 1.749 36
635.99 1.592 37
631.10 1.580 42
630.74 1.579 42
626.34 1.568 31
622.19 1.557 51
618.53 1.548 35
561.28 1.405 34
559.94 1.402 32
555.42 1.390 48
549.44 1.375 63
546.26 1.367 31
543.33 1.360 37
537.35 1.345 38
373.78 0.936 518
-
| 1H NMR |
399.65 MHz |
| C22 H28 O3
|
0.033 g : 0.5 ml DMSO-d6
|
| 17alpha-ethynyl-19-nortestosterone acetate
|
|
Assign. Shift(ppm)
A 5.730
B 3.534
C *1 2.549
D 2.434
E 2.27
F 2.24 to 2.16
G *1 2.00
J 1.986
K 1.852
L 1.77
M 1.75
N *2 1.66
P 1.62
Q 1.50 to 1.40
R *2 1.34
S 1.250
T 1.000
U 0.892
V 0.800
ASSIGNED BY H-H AND C-H COSY.
|
Hz ppm Int.
2290.04 5.731 141
1412.48 3.535 489
1026.12 2.568 32
1020.87 2.555 45
1015.63 2.542 37
1010.86 2.530 35
1008.79 2.525 33
980.83 2.455 33
967.04 2.420 48
911.01 2.280 34
906.01 2.268 36
896.12 2.243 78
892.46 2.234 116
885.38 2.216 157
882.69 2.209 98
879.64 2.202 58
871.95 2.182 84
863.16 2.160 30
806.15 2.018 39
802.86 2.009 55
799.56 2.001 49
793.95 1.987 1000
746.09 1.867 31
735.35 1.840 33
732.79 1.834 33
717.04 1.795 44
715.58 1.791 43
712.65 1.784 42
704.10 1.762 71
699.95 1.752 61
690.92 1.729 32
665.04 1.665 33
659.30 1.650 34
652.47 1.633 62
652.10 1.632 61
649.17 1.625 47
639.77 1.601 33
639.28 1.600 33
590.21 1.477 33
585.69 1.466 31
582.15 1.457 39
579.47 1.450 58
573.00 1.434 58
567.99 1.422 73
564.21 1.412 74
556.76 1.394 38
554.20 1.387 39
541.99 1.357 31
508.67 1.273 30
356.93 0.894 628