3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.6828 3.8663 0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 -2.4905 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 -0.5946 -0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 1.9769 -0.3324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -1.0829 0.9581 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 -2.6689 -0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -0.4772 -0.5134 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1942 -0.2394 -0.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0141 0.7765 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4778 1.0534 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 2.2475 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 2.5006 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -0.8872 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 -1.4255 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 2.8488 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 2.9927 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 3.1142 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 2.7491 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 2.8739 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 3.3620 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -1.5739 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3857 -1.4203 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -1.9166 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 -2.8984 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -1.8967 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -3.9295 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 -2.9304 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 -3.9297 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -1.2883 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5954 -0.0949 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4361 0.9531 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 0.6162 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 1.2658 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 0.9364 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 3.1369 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1619 2.4630 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 1.4227 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -0.0292 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5486 -1.6091 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8088 -1.4159 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -2.3635 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 4.0675 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 2.4893 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 4.1950 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 2.7022 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 3.1714 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 1.6701 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 1.8019 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 3.3844 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 3.1115 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7907 4.4553 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -0.2594 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9486 -2.5184 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4060 -1.1195 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -4.7104 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7283 -2.9556 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6096 -4.7200 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 22 1 0 0 0 0
2 53 1 0 0 0 0
3 22 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 52 1 0 0 0 0
6 21 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 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 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
4.2 InChl
InChI=1S/C22H29N3O3/c26-21(27)13-16-10-11-25(22(28)15-6-2-1-3-7-15)14-17(16)12-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,15-17H,1-3,6-7,10-14H2,(H,23,24)(H,26,27)/t16-,17-/m0/s1
4.3 InChlKey
XURSDBFQURWLQQ-IRXDYDNUSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)N2CC[C@H]([C@H](C2)CC3=NC4=CC=CC=C4N3)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
