3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-1.7111 -3.0364 1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 2.6895 1.8508 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4118 1.7796 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -1.2466 -1.4350 O 0 5 0 0 0 0 0 0 0 0 0 0
6.1552 0.6281 -0.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -0.9073 -0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 -0.3354 0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 1.7827 1.4650 N 0 3 0 0 0 0 0 0 0 0 0 0
5.4328 -0.3095 -0.7394 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.8812 0.1126 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 0.0512 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 -0.9316 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 -1.0525 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 1.2161 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 -2.0205 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1057 1.0951 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 -2.0809 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2545 2.2445 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -0.3112 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 2.1842 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1568 0.7207 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0505 -0.3098 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 0.7215 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 -1.3425 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -1.3417 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -1.1205 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3479 1.3009 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1661 1.0688 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 -2.9264 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8670 3.0923 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2744 2.9850 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 1.5244 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 -2.1800 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6125 -2.1639 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -2.8355 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 35 1 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 32 1 0 0 0 0
24 25 2 0 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
M CHG 4 2 -1 4 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
1-[(2,4-dinitrophenyl)diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C16H10N4O5/c21-15-8-5-10-3-1-2-4-12(10)16(15)18-17-13-7-6-11(19(22)23)9-14(13)20(24)25/h1-9,21H
4.3 InChlKey
HBHZKFOUIUMKHV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[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
7. 相关靶点
8. 相关疾病
