3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
8.0949 -0.3392 -0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -0.1582 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 -0.2048 0.7967 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -0.0415 0.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 0.0300 -0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0715 0.9454 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 0.9865 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 -0.1990 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7337 -0.2811 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -1.4255 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 -1.4665 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8391 2.2241 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 -0.1635 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 -0.0824 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 1.0625 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0238 -1.3494 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 1.1033 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -1.3087 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 0.0709 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 1.2969 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0240 -1.1150 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3492 1.3376 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4182 -1.0744 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 0.1519 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 1.9395 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -2.3545 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5044 -2.4290 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4620 2.2431 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 2.3340 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1784 3.0968 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 1.9909 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 -2.3091 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 2.0637 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -2.2380 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 2.2254 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 -2.0745 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3732 -1.2701 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8650 2.2924 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9880 -1.9975 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1664 0.1835 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 2 0 0 0 0
4 14 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]phenol
4.2 InChl
InChI=1S/C19H16N4O/c1-14-13-18(11-12-19(14)24)23-22-17-9-7-16(8-10-17)21-20-15-5-3-2-4-6-15/h2-13,24H,1H3
4.3 InChlKey
VGKYEIFFSOPYEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N=NC3=CC=CC=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
