3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.2915 1.6947 -0.2333 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 1.3075 -1.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 3.0301 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4653 -0.6007 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7511 0.5175 0.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 0.9600 -0.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 0.0489 0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 -1.3085 1.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -1.7720 -1.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5625 1.4785 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 0.5786 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 2.2057 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 1.1333 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 0.4058 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 2.0332 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 0.4583 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 -0.1229 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -1.0172 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 0.6147 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 -0.4359 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 -0.8386 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 -1.1737 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4336 1.2555 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -1.5791 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3656 -2.8858 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 -2.5827 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4404 -3.4047 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 0.0022 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 2.9065 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 0.8235 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 -0.2971 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 2.6037 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7374 1.3096 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7181 -1.8711 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8507 1.9108 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 0.5902 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1112 1.8899 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5510 -1.1787 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 -2.4179 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -1.6643 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 -3.5001 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 -2.9395 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -4.4208 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6637 -1.2586 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 17 1 0 0 0 0
8 21 1 0 0 0 0
8 26 2 0 0 0 0
9 18 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
4.2 InChl
InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)
4.3 InChlKey
DZTGIRNXWSZBIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1O)N)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3
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
