3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.9982 -2.0316 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 -1.2971 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 1.3654 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 -0.7966 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 0.2866 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -0.0277 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 1.6463 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 1.0302 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -0.6846 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 2.6600 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 2.3565 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 1.9859 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -0.3333 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 -1.3458 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 1.0025 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 0.7570 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -1.6035 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 -0.5516 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 -2.7004 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 -1.7183 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 3.7069 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 3.1772 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 3.0339 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -2.2367 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2571 1.5736 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 -2.6326 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -2.1365 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -3.6774 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -2.8628 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 2.3356 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2274 -2.1379 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 -0.8829 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -2.4949 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 -1.7582 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethoxyphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3
4.3 InChlKey
JZIYNZGPIKGKQC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=CC3=C(C2=C1OC)C=CC(=C3)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 |
| 黄药子 |
rhizome of Airpotato Yam |
Rhizoma Dioscoreae bulbiferae |
7. 相关靶点
8. 相关疾病
