3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
2.7308 2.3318 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 2.6908 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 3.2865 1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 2.6116 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 -2.7073 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 3.0459 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8587 -0.3840 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 -1.2275 -0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -3.4202 1.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 -3.9552 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -4.3685 1.7528 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -4.7169 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 2.3863 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 2.5815 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 1.1110 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4919 2.5488 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 1.0780 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7531 1.2756 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 2.8183 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 0.6818 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 -0.3556 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 3.1545 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4352 0.1294 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 2.0402 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -1.5012 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.5671 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2097 0.9672 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 2.6212 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 2.8593 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -0.7573 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -0.5724 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 4.6707 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9080 2.3344 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 -0.9578 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -0.9525 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 -0.7678 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 -1.1593 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0875 -3.8207 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -2.2314 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -0.2484 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 -2.3926 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5744 -5.0771 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 -0.4097 -2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 -3.1927 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6571 -1.4817 -2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 3.2527 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 1.8058 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 3.5328 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5749 1.0249 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 0.2349 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6538 3.4234 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2109 2.6198 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 0.1218 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 1.8651 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7557 1.3161 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7347 0.4110 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 0.5699 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 -1.1700 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 2.8396 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0245 0.5690 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 3.9267 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -0.7677 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 -0.4204 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4974 2.9962 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 5.1396 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 5.0978 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 4.9612 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -1.1055 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -0.7524 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0152 -3.9262 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1346 -3.6529 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9810 0.5990 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 -3.2226 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 -5.9498 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 -4.9806 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 -5.2479 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 0.3006 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 -1.6065 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -4.7967 2.6330 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 28 1 0 0 0 0
5 25 1 0 0 0 0
5 38 1 0 0 0 0
6 28 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 44 2 0 0 0 0
10 12 2 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 79 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 32 1 0 0 0 0
22 59 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 33 1 0 0 0 0
27 60 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 35 1 0 0 0 0
30 62 1 0 0 0 0
31 36 2 0 0 0 0
31 63 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
38 42 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
39 44 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
41 45 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
45 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
4.3 InChlKey
GHOSNRCGJFBJIB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)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
