3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.9842 -1.9553 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -1.7173 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 -1.9375 0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8152 0.7570 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0122 0.4719 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 0.4693 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 0.4277 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 1.7253 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 1.6438 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -0.6779 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 2.9009 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 2.8609 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 -0.7657 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 1.7999 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 -0.5896 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 1.6376 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 0.6498 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 -0.7579 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 0.4444 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -2.6396 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 -2.1698 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -2.5781 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 3.8708 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 3.8009 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -1.7461 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 2.7713 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 2.5749 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 -1.9988 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 -3.5026 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -3.0060 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 1.6964 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -0.4386 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 -2.4036 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 -1.4168 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 -3.0806 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -1.9251 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5822 -3.4838 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -2.8620 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
18 19 2 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,6-trimethoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C17H16O5/c1-20-14-8-11-9(6-12(14)18)4-5-10-7-13(19)16(21-2)17(22-3)15(10)11/h4-8,18-19H,1-3H3
4.3 InChlKey
XGYYXBDYFNKQER-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=CC3=CC(=C(C(=C3C2=C1)OC)OC)O)O
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 |
| 淫羊藿 |
Epimrdii Herba |
- |
7. 相关靶点
8. 相关疾病
