3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.8650 2.3356 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 0.7302 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 2.1005 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 -3.6124 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -2.8431 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -0.1723 0.1186 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 -0.1454 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 -1.3253 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 1.0848 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 0.5628 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 1.1350 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -1.2751 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 0.9130 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -0.0449 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 0.4901 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 0.3198 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2585 -2.6266 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 0.1598 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -0.0106 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2221 -0.0906 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2902 2.3146 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.0409 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6511 -1.0921 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9079 -2.1754 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0450 -0.0776 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 0.3804 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 0.0936 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -0.2056 2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -0.3479 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7254 1.7972 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 1.9042 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6313 3.3541 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 0.6273 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 -4.4845 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-hydroxybenzoyl)amino]-4-methoxybenzoic acid
4.2 InChl
InChI=1S/C15H13NO5/c1-21-9-6-7-10(15(19)20)12(8-9)16-14(18)11-4-2-3-5-13(11)17/h2-8,17H,1H3,(H,16,18)(H,19,20)
4.3 InChlKey
CMFFISYKULRPFB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2O
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
