3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.5859 -2.4982 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7192 0.6469 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -0.4105 -1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7317 1.2164 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 0.4900 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 -0.4858 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 -1.3820 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 0.6554 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 -0.5643 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 1.4054 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 -1.2994 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 1.2288 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 -0.6355 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 0.3919 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 0.4562 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.1051 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 1.0785 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 -0.4828 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 0.6090 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6766 0.6850 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -0.0895 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -2.1346 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.9333 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 0.2611 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 1.3762 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -0.1348 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -1.2552 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 2.1672 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 1.9306 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 2.1520 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 1.4926 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 0.8398 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -1.9518 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 1.9262 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9449 -0.8978 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4567 0.1061 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 1.2876 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3244 0.7813 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -0.3453 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-methoxybenzoyl)piperidin-1-yl]acetic acid
4.2 InChl
InChI=1S/C15H19NO4/c1-20-13-4-2-11(3-5-13)15(19)12-6-8-16(9-7-12)10-14(17)18/h2-5,12H,6-10H2,1H3,(H,17,18)
4.3 InChlKey
OYTZFDWKHRIWBP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C2CCN(CC2)CC(=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
