3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
2.7108 3.4092 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 1.5757 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 3.3388 -0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -0.6017 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -3.1599 1.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 -0.9029 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -2.5327 0.8414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8931 -4.6470 0.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 -1.3590 -0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -1.2631 -2.1737 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 -2.6345 -0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 -2.5697 -1.7910 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0175 4.7334 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 4.9396 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 5.7467 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 4.9600 2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 5.7631 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 5.9828 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 2.8248 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 -3.1736 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 -1.1355 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 0.7965 -1.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0886 -4.4919 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -2.7269 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2960 -0.4160 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 -3.4541 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 -1.3193 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 -5.4342 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 -3.6783 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 0.9149 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.0187 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 -0.1481 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 1.2983 -2.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 1.6049 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 -5.0084 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 0.6467 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 0.5173 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 0.9131 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 2.9978 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 -4.2160 2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 -0.5310 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4223 1.6143 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 3.6989 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4459 3.0072 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2633 -1.0359 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 -3.6527 2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7773 -1.1728 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 4.8647 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 5.8868 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 4.1368 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 5.5187 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 6.7482 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 5.1911 3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5269 3.9638 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 4.8148 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 6.5551 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 6.9936 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7303 5.9221 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 -1.1143 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 -0.5897 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 0.9215 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 -6.4699 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 -3.3856 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -0.2286 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.4456 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 1.2027 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 2.3503 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 0.7012 -3.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6711 -5.7248 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0399 0.9475 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 0.7243 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 3.5552 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 -4.6123 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -5.0179 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2934 1.0915 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 4.7834 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 3.5531 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 -1.7116 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -0.0166 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1753 -3.2836 3.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0008 -2.7991 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 -4.4098 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2590 -0.5065 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1456 -0.9173 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0922 -2.1968 0.9601 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 22 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 26 1 0 0 0 0
5 40 1 0 0 0 0
6 27 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 41 2 0 0 0 0
11 12 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 18 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 33 1 0 0 0 0
22 61 1 0 0 0 0
23 28 2 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
28 35 1 0 0 0 0
28 62 1 0 0 0 0
29 35 2 0 0 0 0
29 63 1 0 0 0 0
30 34 1 0 0 0 0
30 36 2 0 0 0 0
30 37 1 0 0 0 0
31 36 1 0 0 0 0
31 64 1 0 0 0 0
32 37 2 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 38 1 0 0 0 0
34 39 2 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 41 1 0 0 0 0
38 42 2 0 0 0 0
39 43 1 0 0 0 0
39 72 1 0 0 0 0
40 46 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
42 44 1 0 0 0 0
42 75 1 0 0 0 0
43 44 2 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
45 47 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C35H38N6O6/c1-4-41-32(37-38-39-41)28-15-10-9-14-27(28)25-20-18-24(19-21-25)22-40-31-29(16-11-17-30(31)36-34(40)44-5-2)33(42)45-23(3)46-35(43)47-26-12-7-6-8-13-26/h9-11,14-21,23,26H,4-8,12-13,22H2,1-3H3
4.3 InChlKey
HKUZPIFWPFYKBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=NN=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=C(C=CC=C5N=C4OCC)C(=O)OC(C)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
