3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-3.4982 -2.6678 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3633 -2.9925 -0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -2.3942 -2.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0063 -2.9937 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 -0.1456 -1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -0.9318 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -0.9428 -0.8113 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 -1.1969 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 2.2295 1.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 2.1022 1.9825 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 1.1583 1.9281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 1.0421 2.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -2.3379 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 -3.0923 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0251 -0.8261 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2629 -2.6977 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4615 -0.4313 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4642 -1.1866 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -2.6575 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -1.5848 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -0.5949 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 -1.7371 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -2.0295 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.6875 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 0.6244 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -3.0374 -1.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0191 -2.3356 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -2.6410 2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -1.9010 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 -2.7924 2.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 1.4453 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 0.9365 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 2.8904 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 2.5782 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 2.0694 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -4.3554 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 4.0656 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 4.0155 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 5.2708 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 5.1705 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 6.4258 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 2.7908 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 6.3758 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9984 -2.6613 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 -2.8939 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 -4.1728 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -0.3091 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 -0.4819 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5146 -3.0413 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9501 -3.2015 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5892 0.6476 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 -0.6403 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3557 -0.8648 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4844 -0.9322 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 -0.3651 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4383 -1.4564 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 -1.1767 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -2.1890 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9552 -2.4508 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 -3.0107 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -3.2719 3.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 1.2657 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 0.3026 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 3.2106 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 2.2973 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 -4.4777 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -4.4321 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 -5.1989 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1404 5.3303 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 5.1544 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 7.3643 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 7.2754 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 0.4764 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 24 2 0 0 0 0
6 29 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 57 1 0 0 0 0
9 11 1 0 0 0 0
9 42 2 0 0 0 0
10 12 2 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 73 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 36 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
30 61 1 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
32 35 2 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
38 42 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 43 1 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
41 71 1 0 0 0 0
43 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyloxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C31H30N6O6/c1-19(42-31(40)43-22-8-3-2-4-9-22)41-29(38)25-12-7-13-26-27(25)37(30(39)32-26)18-20-14-16-21(17-15-20)23-10-5-6-11-24(23)28-33-35-36-34-28/h5-7,10-17,19,22H,2-4,8-9,18H2,1H3,(H,32,39)(H,33,34,35,36)
4.3 InChlKey
UEJMFQHOVKQHHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(OC(=O)C1=C2C(=CC=C1)NC(=O)N2CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)OC(=O)OC6CCCCC6
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
