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
-4.4442 0.5181 -0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 0.4497 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 -2.6024 1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 -3.3424 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 2.1626 0.0431 N 0 0 1 0 0 0 0 0 0 0 0 0
3.4273 -0.8284 1.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 0.9423 0.7708 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9663 0.9269 0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3622 -0.2641 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 1.3551 -0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8668 0.0348 0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3418 2.4244 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 2.5133 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 3.1778 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 0.1843 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 1.5904 -0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6339 0.1869 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 -1.0396 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 -0.8330 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 0.3786 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 2.8774 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 -0.7440 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 -1.6878 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 -2.4609 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -0.4740 -2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -1.4995 -2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 -3.9466 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 1.0769 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 -1.1365 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -0.4811 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 1.2089 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 0.1845 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 2.6832 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 2.7288 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 3.4217 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 2.7241 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 3.5478 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 4.0305 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 1.6281 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -1.4799 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 1.1672 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 2.9002 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 2.9395 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 3.7655 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 -1.4734 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 -2.4744 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -0.3428 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 -2.1493 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -3.9216 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -4.3819 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -4.5486 1.7809 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 (1R,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+/m1/s1
4.3 InChlKey
JMIAZDVHNCCPDM-DQDWJNSRSA-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 |
| 华钩藤 |
Chinese Gambirplant |
Uncaria sinensis |
7. 相关靶点
8. 相关疾病
