3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-4.3177 -1.0193 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 1.5598 2.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 2.5747 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 2.8068 0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 -1.8537 0.7911 N 0 0 2 0 0 0 0 0 0 0 0 0
3.0775 1.5767 0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -0.4194 0.6542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6959 -0.3442 0.9887 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2659 0.0674 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -1.6709 -0.6074 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7761 -0.1853 -0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8933 -1.4705 2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -2.1368 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -2.2375 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -0.4492 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 -1.8918 -0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0511 1.0412 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 0.7127 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 0.7084 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 -1.4691 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -1.7682 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 0.2622 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 0.9051 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 2.1463 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 -1.2952 -2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 -0.1169 -2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 3.9666 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 0.1341 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 -0.4806 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 1.1129 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -2.2980 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -0.0081 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -1.0870 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 -2.1485 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -1.6651 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 -3.2185 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 -3.3181 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 -1.9241 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 -2.9122 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 2.4781 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 -2.3827 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 -2.4513 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3543 -2.0074 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2245 -0.7496 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 0.8655 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 1.8122 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 -2.0806 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3956 -0.0045 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8450 4.1817 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 4.2034 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 4.5746 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 24 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 17 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
25 26 2 0 0 0 0
25 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5aR,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
4.2 InChl
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1
4.3 InChlKey
JMIAZDVHNCCPDM-PMJXBNNDSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=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 |
| 北越钩藤 |
North Viet-Nam Gambirplant |
Uncaria homomalla |
| 长话钩藤 |
Longflower Gambirplant |
Uncaria longiflora |
| 东方钩藤 |
Oriental Gambirplant |
Uncaria orientalis |
| 端绒毛钩藤 |
Velutinous Gambirplant |
Uncaria veluntina |
| 华钩藤 |
Chinese Gambirplant |
Uncaria sinensis |
| 攀枝钩藤 |
Climbing Gambirplant |
Uncaria scandens |
7. 相关靶点
8. 相关疾病
