3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
2.1533 -1.7400 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 -1.6381 -2.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 -0.9106 1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 -1.8221 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 1.1378 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 1.3621 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 2.3755 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 2.4797 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 0.3319 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5031 0.7017 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.3337 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3545 1.3208 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -0.7394 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 -0.8707 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1883 -0.5026 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 0.2497 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -0.7805 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -1.2888 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 3.2746 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 3.4653 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 0.3553 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 1.3054 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 0.6551 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 2.1158 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 0.2299 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -2.2286 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8412 -2.3965 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 -1.2004 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 -1.7633 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6385 -1.6811 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-
4.3 InChlKey
CDRPUGZCRXZLFL-UPHRSURJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)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 |
| 菝葜 |
Smilax Chi |
- |
| 虎杖 |
rhizome of Gaint Knotweed |
Rhizoma Polygoni cuspidati |
7. 相关靶点
8. 相关疾病
