3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
2.0129 1.9408 1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 0.8220 2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 -0.9739 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 1.9073 -2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 2.4508 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -0.3820 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -0.1493 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1715 0.1292 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 0.3467 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 0.7700 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8818 -1.6266 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 -1.3346 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -0.1691 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 0.4905 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 -1.6140 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 -2.1424 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -0.7014 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 -1.4136 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7034 1.6495 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 -2.2039 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 -2.0705 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 0.3793 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 1.2012 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.5448 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 -3.1108 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 -1.8141 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 2.4432 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3798 -0.2358 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 2.7855 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 27 1 0 0 0 0
2 8 2 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 17 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
18 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxybenzoyl)benzoic acid
4.2 InChl
InChI=1S/C14H10O5/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,15-16H,(H,18,19)
4.3 InChlKey
KIEFFPFIBREPIX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)C2=C(C=C(C=C2)O)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
