3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.0357 -2.6418 2.0091 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 3.4085 0.2005 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 4.2749 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 3.2691 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 -3.5411 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 -1.6049 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 1.8480 -0.0102 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8195 0.0101 -1.3509 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 -1.5166 0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -0.6001 0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7823 -0.7001 0.2093 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8734 0.7961 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3212 0.4478 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 1.8066 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -0.9350 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -2.0515 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -0.8402 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 -2.3321 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5193 3.8601 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 -0.1266 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 -1.0850 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 0.4871 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 -1.4660 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 0.0958 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 -0.8631 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 -1.3228 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -0.5755 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 0.9322 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 0.8942 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4159 0.4247 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 0.3356 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 2.5834 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 1.9740 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -0.2798 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 -1.9607 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 -2.0944 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -2.8530 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1160 4.8315 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5934 3.9645 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 3.1331 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 0.6319 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -3.7569 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3425 1.2313 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 0.5474 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 -1.1400 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
5 18 1 0 0 0 0
5 42 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 17 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,4S)-3-[(4-chloro-1H-benzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-yl]acetic acid
4.2 InChl
InChI=1S/C16H20ClN3O4S/c1-25(23,24)20-6-5-10(8-15(21)22)11(9-20)7-14-18-13-4-2-3-12(17)16(13)19-14/h2-4,10-11H,5-9H2,1H3,(H,18,19)(H,21,22)/t10-,11-/m0/s1
4.3 InChlKey
PWHYGTWPEYTLLQ-QWRGUYRKSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CC[C@H]([C@H](C1)CC2=NC3=C(N2)C=CC=C3Cl)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
