3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-5.4506 -0.0587 1.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 -2.2292 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 -2.5559 1.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9865 -0.3463 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.9308 -0.2230 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5687 -1.2174 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 0.1515 -0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7592 1.6839 -1.0486 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2261 -0.3067 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 0.4779 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4514 -0.3278 0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8230 2.4102 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 2.2015 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8784 0.2368 0.4734 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9077 1.7535 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 0.0608 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 2.7293 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 0.9201 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 2.3927 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -1.8289 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 0.1366 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -1.2000 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 0.4280 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -2.2590 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 -0.6223 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 -1.9442 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 -3.6434 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3621 1.0261 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -0.2861 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 1.9178 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.1708 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -1.3831 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 0.2964 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 -0.0503 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 2.2829 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 3.4843 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 1.8340 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 3.2960 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5278 -0.2137 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 2.2335 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9484 2.1009 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 2.5539 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3540 3.8006 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 2.8186 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 2.8490 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 -2.0540 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 0.2844 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 1.4730 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -3.2890 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9514 -2.7495 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 -3.8280 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -4.1323 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 -4.0457 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4566 1.0613 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0319 1.5966 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 1.4727 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15R,18S,19S,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChl
InChI=1S/C22H28N2O4/c1-27-13-4-5-17-16(9-13)14-7-8-24-11-12-3-6-19(25)20(22(26)28-2)15(12)10-18(24)21(14)23-17/h4-5,9,12,15,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,15+,18-,19-,20-/m0/s1
4.3 InChlKey
NXFSMEXZBFREEO-QNBBQFRGSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC3=C2CCN4[C@H]3C[C@@H]5[C@H](C4)CC[C@@H]([C@H]5C(=O)OC)O
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
