3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
24 25 0 0 0 0 0 0 0999 V2000
0.3151 -0.0002 -0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -0.0002 0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -0.0001 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 0.0000 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -1.2080 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 -1.2080 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 1.2079 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3782 1.2079 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 -1.2079 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 -1.2079 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2081 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 1.2081 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 0.0001 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 0.0001 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -2.1536 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -2.1546 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 2.1534 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 2.1543 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -2.1484 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 -2.1484 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 2.1487 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 2.1487 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 0.0002 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5065 0.0002 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 11 2 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diphenyldiazene
4.2 InChl
InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
4.3 InChlKey
DMLAVOWQYNRWNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N=NC2=CC=CC=C2
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