3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.8740 4.9126 0.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -0.2673 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9689 2.4805 0.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0209 1.5424 -1.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -1.1995 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -1.9561 0.9662 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 -0.9433 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 0.0705 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 -1.6451 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 -0.5702 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4387 -2.2334 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 -1.7664 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 -0.6750 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -0.2040 -0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7698 0.4395 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 1.0879 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -1.4333 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 1.6576 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 1.6678 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6500 1.5191 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 -1.9131 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 2.8467 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 2.8569 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 -3.0415 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 3.4463 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -3.0518 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2492 -3.6278 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -1.7172 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 0.9098 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 0.5106 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -2.4350 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 -0.9373 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 0.2499 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 -1.2994 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 -3.0507 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -2.6674 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -2.5642 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 -2.2097 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 -0.2834 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4628 -1.1485 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 -0.1548 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2707 0.0280 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 0.9215 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 1.2023 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 1.2211 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 -1.4504 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 3.2948 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 3.3115 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -3.4636 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -3.4709 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 -4.5078 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5311 3.1806 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 20 1 0 0 0 0
3 52 1 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 17 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
4.2 InChl
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
4.3 InChlKey
YWGDOWXRIALTES-NRFANRHFSA-N
4.4 Canonical SMILES
C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
4.5 lsomeric SMILES
C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
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
