3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-0.3576 2.2540 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 1.0321 -0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -2.2367 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 -4.8363 -0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 0.0195 0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 -1.7731 0.0159 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6453 3.0375 0.8557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3797 2.7627 0.0269 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7234 3.7122 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 4.6988 -1.5121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8661 4.0327 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 4.9789 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1926 1.7521 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 5.9866 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 2.0657 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 0.7611 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 1.3897 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 0.9481 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -1.2734 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 0.3711 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -0.7862 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -2.0247 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.5819 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 -0.8134 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -3.1497 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 1.5702 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 0.4011 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 -2.8817 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 -3.2949 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -3.1253 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 -3.9518 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 -3.7821 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 -4.1954 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 -5.2311 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 3.7181 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 2.0496 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 3.9958 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 3.0529 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 4.0123 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 3.7942 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 4.7327 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 5.3988 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 5.7322 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 1.2898 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1313 6.7158 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 6.4475 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 5.7832 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 2.3467 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 2.8676 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 1.1793 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 1.1058 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 -0.1616 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 0.4546 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0354 0.4388 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 1.8335 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 -2.9700 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -1.4339 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0832 2.4797 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3002 -1.7108 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 -3.7691 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 -3.5020 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 -3.2437 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4801 2.4877 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5614 0.4445 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 -3.1440 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -2.8053 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -4.2469 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 -3.9690 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 -5.7255 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 -4.3649 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2384 -5.9649 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
6 25 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 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 18 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 2 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
M CHG 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[(4-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate
4.2 InChl
InChI=1S/C28H37N2O4/c1-19(2)23-15-10-20(3)16-26(23)34-28(31)17-30-25-9-7-6-8-24(25)29(4)27(30)18-33-22-13-11-21(32-5)12-14-22/h6-9,11-14,19-20,23,26H,10,15-18H2,1-5H3/q+1/t20-,23+,26-/m1/s1
4.3 InChlKey
YBINXMKLOILQMU-UVWWXKGLSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CN2C3=CC=CC=C3[N+](=C2COC4=CC=C(C=C4)OC)C)C(C)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
