3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
-0.6280 2.7109 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -1.1992 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 0.5537 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -0.8560 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 1.3471 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -1.4305 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.1282 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -1.6494 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 -0.6269 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 0.7593 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 0.3245 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 -2.5130 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 2.2027 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 -2.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 1.3899 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 0.7808 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 -1.6868 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 3.0062 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 -0.4972 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 10 2 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
naphthalene-1,3-diol
4.2 InChl
InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H
4.3 InChlKey
XOOMNEFVDUTJPP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C=C2O)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 |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
7. 相关靶点
8. 相关疾病