3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-2.4898 -0.0492 -0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 2.1920 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 -0.3078 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -0.0234 -1.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -0.8474 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -0.1434 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -0.3609 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 0.9817 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 0.8729 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -1.3772 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8093 -1.4859 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -0.4773 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 0.0616 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -1.8159 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8997 -0.2436 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 3.0239 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 -1.4334 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 1.7536 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 -2.2621 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3023 -2.4520 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -1.4755 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 0.2481 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -0.5155 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 0.7436 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 0.6873 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 -2.4444 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -2.4663 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6235 -1.2746 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 2.5298 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 3.2752 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 3.9482 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 -0.1572 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 15 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methoxy-4-propan-2-yloxyphenyl)acetic acid
4.2 InChl
InChI=1S/C12H16O4/c1-8(2)16-10-5-4-9(7-12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3,(H,13,14)
4.3 InChlKey
TWZIQDJXVGSPSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)CC(=O)O)OC
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
