3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-3.0128 -0.0742 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 2.1844 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 0.1111 -1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2486 -0.5107 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -0.2853 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -0.3652 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -0.1355 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -0.9241 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 0.9235 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.9985 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -1.4192 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 -0.0630 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 -1.3443 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 -0.0700 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5771 -1.8861 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -0.1917 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 3.0520 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 0.3232 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 -1.3636 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 -1.5160 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 1.8107 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 -2.3658 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 -0.7610 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 0.9583 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 -2.2353 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 -0.6879 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 0.6081 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4681 0.5590 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 -2.5536 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -2.4971 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 -1.3389 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 2.5681 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 3.3452 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 3.9505 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6387 0.0353 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
11 13 2 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 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
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-methoxy-4-propan-2-yloxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C13H18O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4,6,8-9H,5,7H2,1-3H3,(H,14,15)
4.3 InChlKey
RLAQRGMUUSGHQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)CCC(=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
