3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-4.7299 1.4023 0.5479 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1626 2.7369 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 0.8752 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1384 0.4364 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1334 -1.7351 2.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 -1.9219 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 0.3034 -0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 1.2981 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9553 -1.8069 0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 0.5144 -0.5228 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 1.3718 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 0.4504 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 2.2683 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 1.3222 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 0.4257 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 2.2435 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -1.0085 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 0.4908 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -1.3663 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 -0.4530 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -0.4294 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7766 0.4436 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 1.3875 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0718 1.3638 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1459 -2.6447 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -3.0418 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 -3.5045 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8044 -1.4222 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.2576 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8231 2.9894 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 0.7202 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -0.2950 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 2.9447 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 -0.6854 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1357 -1.1287 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 2.1077 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 2.0681 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -2.9697 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -3.6731 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 -4.5050 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4360 1.1260 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -2.3879 2.6760 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 7 1 0 0 0 0
1 11 1 0 0 0 0
4 22 1 0 0 0 0
4 41 1 0 0 0 0
5 28 1 0 0 0 0
5 42 1 0 0 0 0
6 28 2 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 26 2 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 25 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
4.2 InChl
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
4.3 InChlKey
NCEXYHBECQHGNR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)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
