3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 27 0 0 0 0 0 0 0999 V2000
0.9539 2.7270 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 2.8709 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 -2.7374 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 -1.5926 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 -0.6682 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 0.7242 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 -1.2694 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 1.3446 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 0.6226 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 -1.5162 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 1.5046 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -0.8649 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -0.4748 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.9109 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -2.7489 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 1.1676 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9526 -0.9128 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 1.5266 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 -3.2056 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 -3.2061 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -3.0045 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 2.2274 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 0.6427 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9619 1.0311 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 3.0506 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6625 3.2079 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 10 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dihydroxy-3,8-dimethylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13-14H,1-2H3
4.3 InChlKey
SJBCQYINLQWMKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)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 |
印度马兜铃 |
- |
- |
印度马兜铃 |
Indian Dutchmanspipe |
Aristolochia indica |
7. 相关靶点
8. 相关疾病