3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-4.8941 -1.3845 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 0.6494 0.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 2.0055 0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 -0.2182 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -1.4672 -0.2963 N 0 0 2 0 0 0 0 0 0 0 0 0
0.1015 -0.2633 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5856 0.9816 -0.3711 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9357 -1.5825 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 -0.2491 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 -2.6928 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 0.9264 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 -0.3096 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -2.6288 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -1.3873 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 1.1278 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1073 -0.2993 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 0.8769 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 2.1125 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7108 -1.3590 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 0.8624 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 2.0843 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 0.8919 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -0.2224 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -0.7767 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 2.9957 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 -0.6737 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 -0.2508 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 1.8837 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -1.8744 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 -2.3689 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -3.5675 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 -2.8351 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -2.6379 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -3.5198 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6553 0.2769 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 2.0298 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 1.2145 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 1.7534 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 3.0653 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 -2.2321 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 2.9960 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6366 -0.9831 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8346 -1.2304 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 3.3872 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 2.5816 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 3.8170 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2994 -1.7188 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3392 -0.0482 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5999 -0.6020 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 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
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S,13R)-16,17-dimethoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene
4.2 InChl
InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1
4.3 InChlKey
JTZZGWPIBBTYNE-FKIZINRSSA-N
4.4 Canonical SMILES
CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)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 |
| 半夏 |
tuber of Pinellia |
Rhizoma Pinelliae |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 黄柏 |
Phellodendron bark |
Cortex Phellodendri |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
7. 相关靶点
8. 相关疾病
