3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.4260 -3.0689 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4030 -0.6022 0.2639 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0834 1.5697 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 -0.4980 0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1509 -0.4111 -0.6357 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 0.3962 0.1762 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6887 0.3886 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 0.1448 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 -0.6993 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5241 -1.1797 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2324 1.7134 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 -2.0091 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 1.2326 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -2.2488 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 2.7823 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 2.5425 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -0.2092 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2580 0.1915 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 -1.3041 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 1.0862 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -1.1039 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 1.2866 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5798 -1.3905 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 1.9456 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 1.0686 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -3.2638 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 3.8023 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 3.3750 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 -2.3170 -0.4109 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3737 1.9458 -0.4089 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3894 -1.9804 -0.0583 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7594 2.3097 -0.0552 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -3.8941 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 33 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
M CHG 2 2 -1 6 1
M ISO 4 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(2,3,5,6-tetradeuterio-4-nitrophenyl)diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C16H11N3O3/c20-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)19(21)22/h1-10,20H/i6D,7D,8D,9D
4.3 InChlKey
WOTPFVNWMLFMFW-YKVCKAMESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[N+](=O)[O-])O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N=NC2=C(C=CC3=CC=CC=C32)O)[2H])[2H])[N+](=O)[O-])[2H]
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
