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
-4.3526 0.5588 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 0.7481 2.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 -2.3747 1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -3.2849 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 2.1794 -0.2553 N 0 0 1 0 0 0 0 0 0 0 0 0
3.3565 -0.7387 1.4370 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 1.0364 0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9755 0.9662 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3708 -0.2008 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 1.3850 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8733 0.1495 0.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3960 2.4431 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 2.5781 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 3.2167 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 0.0804 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 1.6899 -0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5697 0.3497 1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 -0.9392 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 -0.8993 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 0.1237 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 2.1599 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 -0.6806 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -1.8612 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -2.3375 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -0.8397 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -1.8247 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 -3.6837 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 1.2947 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -1.0099 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -0.5436 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 1.1120 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 0.4102 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 2.5876 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 2.8322 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 3.4230 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 2.9004 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 3.6976 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 3.9899 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7512 2.4876 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 -1.3378 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 0.8799 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 3.0810 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3611 2.3516 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 1.3986 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 -1.4297 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 -2.6164 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 -0.8276 -3.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 -2.5627 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 -3.5742 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -4.2227 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 -4.2361 2.0734 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,5aS,6S,10aR)-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-NWQITLLVSA-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 |
| 秘鲁钩藤 |
Una de Gato (Cat’s Claw) |
Uncaria tomentosa |
| 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 |
| 非洲钩藤 |
African Gambirplant |
Uncaria africana |
| 圭亚那钩藤 |
Garabato,Unganangi, Cat’s Claw |
Uncaria guianensis |
| 后夜钩藤 |
Thickleaf Gambirplant |
Uncaria callophylla |
| 毛钩藤 |
Hirsute Gambirplant |
Uncaria hirsuta |
7. 相关靶点
8. 相关疾病
