3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-3.5580 2.9436 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4509 0.4222 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 0.3710 -0.5172 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 -0.2289 0.5381 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -0.2871 -0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6466 -0.5699 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0246 -0.3908 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 0.5586 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5394 0.9112 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1321 -1.8720 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3520 1.8449 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8476 -1.5190 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7073 2.0209 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 1.3587 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 0.2349 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 -2.9814 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 -2.8054 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 1.2040 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -0.0737 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -1.0423 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.1968 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 2.7370 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4757 0.6695 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6516 -0.4428 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8346 0.4960 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 -1.7275 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 2.0556 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3645 -0.7893 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5353 -1.9010 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5956 1.0722 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -2.0547 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9098 -1.4051 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 3.0170 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -3.9832 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9668 -3.6696 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 2.0759 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 -1.9240 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 -2.1966 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 3.4845 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8527 2.8197 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 2.9957 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4941 1.3514 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 -2.6000 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7297 2.8056 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 2.1724 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 2.2816 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 3.7442 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4224 -0.9246 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9478 -2.9018 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 2 0 0 0 0
4 19 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
25 42 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3
4.3 InChlKey
RCTGMCJBQGBLKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)C
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
