3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-4.4734 -1.9402 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 1.3818 0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2489 -0.0202 2.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9466 1.8148 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 -2.2973 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -1.3555 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 0.2305 -0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 0.3352 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 0.2306 -0.7923 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 0.0865 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 -0.5089 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2382 -0.3674 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 -0.8111 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 -1.5402 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 0.7927 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 0.0508 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5929 -1.2571 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 1.0757 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 0.5167 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -0.2245 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -0.5088 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 1.0838 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.8236 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1232 0.6091 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 2.1078 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 -1.3080 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8509 1.0605 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6372 -0.6346 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8423 -1.3362 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3018 -0.4902 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7710 1.1184 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 -2.5628 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 1.6118 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -2.0622 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 2.0968 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7285 -1.5235 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 2.6271 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 3.1316 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3616 2.3357 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 0.6067 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2599 -3.0226 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 1 0 0 0 0
2 39 1 0 0 0 0
3 24 1 0 0 0 0
3 40 1 0 0 0 0
4 24 2 0 0 0 0
5 26 1 0 0 0 0
5 41 1 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 26 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)
4.3 InChlKey
IPOKCKJONYRRHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)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
