3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
0.7196 -2.2345 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 2.7282 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 3.9172 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -3.4233 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 -2.4446 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 2.9144 0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1097 -1.4980 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 0.5489 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 -0.2268 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 0.3910 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -0.0551 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2093 -0.3604 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 1.9317 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -1.4379 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 0.7206 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 1.7847 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 -0.7441 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 2.5645 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.7038 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 -2.0707 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 2.1976 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 0.1029 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 -1.2907 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0824 -0.6897 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 -1.9439 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 4.4797 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -4.1579 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 0.3179 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1095 -1.1995 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0028 2.2757 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 0.1563 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -1.3582 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 0.6863 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2180 -1.7607 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 -1.2074 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2530 0.2880 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 -0.5451 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 -2.5780 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 -1.1031 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 -2.5547 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 4.1194 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 5.5668 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 4.2328 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -5.2219 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -3.9885 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 -3.8742 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
20 23 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
4.2 InChl
InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3
4.3 InChlKey
MTAWKURMWOXCEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC
4.5 lsomeric SMILES
-
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 |
| 红毛七 |
Robust Leontice |
Leontice robustum |
7. 相关靶点
8. 相关疾病
