3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-2.7749 2.2579 1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 -1.2085 -1.6230 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.8486 0.4871 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -0.1752 0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 1.6992 1.5546 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 1.6170 1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 -0.3415 -0.8171 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5620 -1.1864 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 -0.9045 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8014 -0.1916 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 0.7006 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 0.4359 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 0.6484 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3631 -1.1287 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 -2.4853 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 -0.2978 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 -1.9219 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -1.1795 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -3.5026 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -3.2210 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 0.8351 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 1.3196 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 2.1241 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 2.6087 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 3.0109 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8732 0.6677 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -1.8489 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -2.7314 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8883 -1.7217 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -1.9460 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -4.5131 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 -4.0130 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 0.1562 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 1.0219 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 2.4376 -2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4708 3.2995 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 4.0146 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 11 2 0 0 0 0
6 13 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
4.2 InChl
InChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H
4.3 InChlKey
KMJPYSQOCBYMCF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=CC=C2NC3=CC=C(C4=NON=C34)[N+](=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
