3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
4.9395 0.9195 1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 0.6724 -0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7658 2.6453 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 0.5506 0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 -0.7587 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -0.2434 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 -0.3537 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 0.1287 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -1.7234 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -2.1285 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 0.0923 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 -2.6109 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2847 -2.2683 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 0.5752 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 1.9440 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 2.5589 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 -0.9824 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 0.6446 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 1.1754 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 -2.8298 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -0.7961 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 0.8787 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 -3.6810 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -1.8668 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 -2.0240 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -3.3597 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 0.1491 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 2.3048 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7931 2.1849 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 3.6469 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 1.2431 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 31 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-acetamido-4-methylphenyl)propanoic acid
4.2 InChl
InChI=1S/C12H15NO3/c1-8-3-4-10(5-6-12(15)16)7-11(8)13-9(2)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H,15,16)
4.3 InChlKey
UAPIVKCHVGVWTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)CCC(=O)O)NC(=O)C
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
