3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.7313 -1.8328 -2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 2.1653 -0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -0.6350 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 2.6519 1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 -2.0669 0.7936 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.1128 0.0526 -1.9092 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 -0.6684 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2495 -0.8277 0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7585 -2.1241 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1757 0.1419 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 -2.7644 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 0.0626 0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8608 -2.1927 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -1.4162 0.7763 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1380 0.3669 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -0.9744 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 0.8380 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 0.7920 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 -1.5329 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 0.9992 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 1.9316 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 2.1096 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 1.9686 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 0.4325 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 2.5721 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -2.1262 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 3.2746 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 -1.1978 -3.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 -0.2276 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 -1.9391 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 -2.8068 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -0.2263 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 1.1883 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4844 -3.8421 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -2.6015 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 0.5425 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 -1.8263 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.2527 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -1.9254 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 0.2105 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -1.1050 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 0.6487 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 2.2849 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 2.6226 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 0.9753 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 3.4369 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 -2.1758 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 -2.5685 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 4.2089 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 3.1370 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1855 3.3162 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4372 -0.4967 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -1.5050 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 -2.0884 -3.5769 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 11 1 0 0 0 0
5 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 9 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 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 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
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
17 21 2 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 26 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-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/C22H26N2O4/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/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
4.3 InChlKey
MUVGVMUWMAGNSY-KAXDATADSA-N
4.4 Canonical SMILES
COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC
4.5 lsomeric SMILES
CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC
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 |
| 长话钩藤 |
Longflower Gambirplant |
Uncaria longiflora |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 杜仲叶 |
Eucommiae Folium |
- |
| 钩藤 |
Gambir Plant |
Ramulus Uncariae cum Uncis |
| 华钩藤 |
Chinese Gambirplant |
Uncaria sinensis |
| 婆罗洲钩藤 |
Borneo Gambirplant |
Uncaria borneensis |
| 酸勾藤 |
Acid Gambirplant |
Uncaria acida |
| 夏钩藤 |
Narrow Gambirplant |
Uncaria attenuata |
| 紫花鱼灯草 |
Incised Corydalis |
Corydalis incisa |
7. 相关靶点
8. 相关疾病
