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
1.7417 2.7392 -1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 -1.8602 -2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 1.5951 -1.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -2.3118 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -0.0738 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 0.0523 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 0.7078 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5208 -0.7239 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -0.9964 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 0.9690 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 -0.3556 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 0.3337 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 0.5669 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -0.5830 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -1.1372 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 1.1097 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9902 -0.5075 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 0.4855 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 1.6849 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -1.6947 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -1.6145 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6790 1.5825 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 1.1541 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 -1.1893 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 -1.8609 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 1.8263 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 0.4542 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 -0.8786 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2964 -1.2106 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 1.4859 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 0.3476 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 -0.2531 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 3.3921 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 -2.5146 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 15 2 0 0 0 0
9 21 1 0 0 0 0
10 16 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-carboxy-4-methylphenyl)-5-methylbenzoic acid
4.2 InChl
InChI=1S/C16H14O4/c1-9-3-5-11(13(7-9)15(17)18)12-6-4-10(2)8-14(12)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
4.3 InChlKey
JURAOGMOBVQPBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C2=C(C=C(C=C2)C)C(=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
