3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.5113 -0.7899 -1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 -1.6858 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -2.1524 0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0705 0.8162 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9314 -0.1605 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 2.6366 -0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5574 -0.3757 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3612 0.5487 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -0.3063 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -0.0126 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8369 0.3573 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 -0.2818 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -1.0468 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 1.1841 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 0.8455 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6957 -0.4645 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -0.7021 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 1.5316 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 0.6736 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 0.0155 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 0.5002 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 -2.5184 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 1.3875 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 -1.4005 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 1.6067 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 0.3333 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 0.7104 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 -0.9372 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 1.9573 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 1.3578 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -0.9771 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8154 1.0526 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0799 -0.6350 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7735 -3.0335 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 -3.2788 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1806 -1.9538 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 1.6270 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 0.6886 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 2.3173 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
4.3 InChlKey
SHZOHJDZQPQBSW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)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 |
| 盾叶鬼臼 |
Common Mayapple |
Podophyllum peltatum |
| 海桐皮 |
bark of Oriental Variegated Coralbean |
Cortex erythrie |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 昆明鸡血藤 |
Diels Millettia |
Millettia dielsiana |
7. 相关靶点
8. 相关疾病
