3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-3.7200 -1.8890 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 -1.8846 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 -2.0326 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 -2.0252 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -0.2338 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -0.0086 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 0.0047 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 -0.8465 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 -0.8562 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.5559 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -0.5523 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 1.3583 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 1.3545 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 0.2640 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 0.2737 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4420 2.1781 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4243 2.1804 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6398 1.6310 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6245 1.6401 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 0.7148 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 1.8201 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4149 1.8083 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6661 -0.1486 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6562 -0.1409 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 3.2413 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 3.2429 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 2.2692 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 2.2830 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -2.0821 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 -2.3238 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 29 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-N-(2-hydroxybenzoyl)benzamide
4.2 InChl
InChI=1S/C14H11NO4/c16-11-7-3-1-5-9(11)13(18)15-14(19)10-6-2-4-8-12(10)17/h1-8,16-17H,(H,15,18,19)
4.3 InChlKey
QBPYSJJNOYHIPX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC(=O)C2=CC=CC=C2O)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
