3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-4.8752 0.4616 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 2.0903 -1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 2.5959 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -2.0768 -0.5559 N 0 0 1 0 0 0 0 0 0 0 0 0
1.9831 1.1595 -0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -0.3925 -0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3521 -1.9215 -0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9053 0.1488 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -0.6289 -0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4839 0.3051 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1297 -2.6195 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -2.2831 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -0.0633 1.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6973 -1.5790 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 -0.1415 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -2.8486 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -0.9499 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 -2.4324 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 1.7941 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -0.1094 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3063 1.2084 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 -0.3346 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1212 2.3116 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 0.7604 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 2.0622 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 3.4831 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -0.2163 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -2.2933 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 0.1044 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 1.2086 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 -0.4914 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 0.0029 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -3.6933 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -2.5120 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 -2.0241 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -3.3673 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 0.3534 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -1.9722 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -1.8175 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 -2.7090 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -3.9209 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 -2.8472 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -2.8485 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 1.9691 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 1.4314 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5045 -1.3439 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 3.3261 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9670 0.5915 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1034 2.8981 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 3.5829 -2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 3.9085 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 4.0138 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 45 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChl
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
4.3 InChlKey
BLGXFZZNTVWLAY-DIRVCLHFSA-N
4.4 Canonical SMILES
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
4.5 lsomeric SMILES
COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
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
