3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-2.6167 1.7611 -2.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 -1.2062 -1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2621 -2.1424 0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 0.9986 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 1.9766 0.8644 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.3602 -0.3413 -2.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 1.2867 -0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2081 0.9888 -0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2780 0.1161 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 2.1915 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 0.6240 -0.3439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8586 1.4412 0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6320 2.9564 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 2.5518 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 -0.3323 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7326 0.9005 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 0.5746 2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 -1.0646 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 -0.4953 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 -0.8544 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 1.4138 3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8446 -2.3204 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -0.1347 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 -1.7477 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 -2.1251 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -2.8523 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1677 -0.9566 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4486 -3.2086 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 1.9913 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -0.3753 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -0.5766 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 1.8741 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 2.8488 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 1.3189 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 1.9369 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 3.8287 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 3.3040 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 3.1365 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 3.2649 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 -0.1704 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 0.0308 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -0.6796 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -0.3015 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 2.0828 3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1137 2.0067 3.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 0.7599 4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3569 -2.8765 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 -2.5626 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -2.5570 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 -3.8377 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7302 -1.8938 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7004 -0.2161 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0790 -0.6186 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 -2.9330 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 -4.1144 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 -3.4263 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 36 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 18 1 0 0 0 0
15 20 2 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 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 (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1
4.3 InChlKey
DAXYUDFNWXHGBE-NRAMRBJXSA-N
4.4 Canonical SMILES
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
4.5 lsomeric SMILES
CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白钩藤 |
White Gambirplant |
Uncaria sessilifructus [Syn. Nauclea sessilifructu |
| 大叶钩藤 |
Largeleaf Gambirplant |
Uncaria macrophylla |
| 钩藤 |
Gambir Plant |
Ramulus Uncariae cum Uncis |
| 夏钩藤 |
Narrow Gambirplant |
Uncaria attenuata |
| 新型钩藤 |
Cordate Gambirplant |
Uncaria cordata |
7. 相关靶点
8. 相关疾病
