3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
8.3925 -0.0001 0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 0.0003 -0.7822 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 -0.0001 -0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -0.0001 0.3927 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -0.0002 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 0.0001 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 0.0001 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 -1.2078 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 1.2080 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 -1.2078 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0844 1.2081 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 -0.0001 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -0.0001 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 1.2079 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 -1.2082 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0314 0.0001 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3338 1.2079 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 -1.2080 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6979 -1.2080 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 1.2079 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0927 -1.2080 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0924 1.2080 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7900 0.0000 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -2.1543 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 2.1545 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 -2.1534 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 2.1537 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 2.1534 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 -2.1538 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 2.1559 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8719 -2.1521 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -2.1546 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1632 2.1543 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 -2.1485 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6355 2.1485 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 0.0000 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7076 0.9201 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 37 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-phenyldiazenylphenyl)diazenyl]phenol
4.2 InChl
InChI=1S/C18H14N4O/c23-18-12-10-17(11-13-18)22-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13,23H
4.3 InChlKey
RTZYVAQWQXPIAC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)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
