3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
5.0627 0.5371 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 2.1538 0.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 2.4763 1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -2.5327 0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -1.4628 1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.0883 -0.4214 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -2.6753 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 0.1516 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 0.9439 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 0.4691 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 -1.1046 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -0.1507 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 1.8961 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -0.4696 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 -0.2933 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -1.7259 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 -2.0433 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 0.6588 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 1.7536 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 1.7730 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.4432 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 2.0536 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -0.8705 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4095 -1.3731 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 2.7531 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 -0.2463 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -3.0170 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 2.5030 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 -3.5866 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 -2.4469 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 1.2888 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4206 3.0318 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -3.3020 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 31 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 20 2 0 0 0 0
4 21 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 19 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
19 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-amino-2-(3-carboxy-4-hydroxyanilino)benzoic acid
4.2 InChl
InChI=1S/C14H12N2O5/c15-7-1-3-11(9(5-7)13(18)19)16-8-2-4-12(17)10(6-8)14(20)21/h1-6,16-17H,15H2,(H,18,19)(H,20,21)
4.3 InChlKey
FNKYNYBONZATNB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1N)C(=O)O)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
