3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.8636 0.9193 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -1.5276 0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1279 2.6312 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 -0.6831 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -1.7825 -1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -0.5317 0.1868 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4050 -0.7514 0.9889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7990 0.6393 1.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0047 1.5571 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 0.9064 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -1.7735 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -1.3427 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2378 -2.1056 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -2.4127 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0586 1.8867 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 -0.8423 -0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0922 1.8134 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -1.4147 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5233 1.7463 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 0.5275 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6948 -1.9093 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 1.8254 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 0.7158 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 1.9085 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -1.1598 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 0.7215 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 1.5478 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 2.5897 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 1.2034 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 1.2135 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -2.0344 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 -0.7479 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -2.8507 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 -3.3154 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 -2.7435 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 2.6694 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 1.7741 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 -1.5683 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 -2.8238 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -2.1879 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 1.7583 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 -0.2291 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 -0.1001 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 1.7054 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 0.9094 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 2.5126 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 2.4000 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 42 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
4.3 InChlKey
FCEVNJIUIMLVML-QPSVUOIXSA-N
4.4 Canonical SMILES
CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O
4.5 lsomeric SMILES
C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)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 |
| 千里光 |
Climbing Groundsel |
Senecio scandens [Syn. Senecio chinensis] |
7. 相关靶点
8. 相关疾病
