3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
2.1602 -2.7137 0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 1.5842 2.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 -1.1154 0.7792 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 1.3508 -0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 0.1660 -0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0120 0.2231 0.4642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7805 -1.0573 -0.9630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3197 -2.3411 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 1.2874 0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5678 -2.0868 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 -0.4244 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 0.9678 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 0.8019 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 -1.5574 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6929 -0.5583 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2440 -1.0095 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 1.6883 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 1.8010 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 1.7198 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 -0.9913 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 -0.1736 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 1.2214 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 1.2857 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 -0.0688 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 0.1215 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 0.4708 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -1.2906 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 -3.0252 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6361 -2.8623 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 2.1978 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -1.6900 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 -3.0229 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 2.2967 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 -2.0866 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 2.1151 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 2.8796 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0271 2.7821 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 -2.0430 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2602 -0.6063 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0313 1.8551 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 2.0045 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 -0.4079 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14-oxo-2,3,10,11,12,21-hexahydro-1H-yohimban-21-carbaldehyde
4.2 InChl
InChI=1S/C20H18N2O2/c23-11-16-12-5-1-2-7-15(12)20(24)22-10-9-14-13-6-3-4-8-17(13)21-18(14)19(16)22/h1-8,11,14,16,18-19,21H,9-10H2
4.3 InChlKey
PFCOCSIZTVLBIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(C(C3=CC=CC=C3C2=O)C=O)C4C1C5=CC=CC=C5N4
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
