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
4.3544 0.7189 0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 -0.9076 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 -0.6713 -1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 -2.8058 -1.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -1.8109 2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -3.8955 0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 -2.7569 0.9987 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 -3.8077 1.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 2.0480 -1.7206 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 1.2970 -1.2152 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 2.5274 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 1.5464 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 1.4494 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3794 1.9770 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 2.5858 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 3.0551 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 3.6608 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 4.1858 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 -0.3241 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 -3.8770 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 -1.7412 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -2.0389 -1.6701 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6157 -4.5161 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 -4.3709 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -0.3536 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -2.7600 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 -3.6826 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 -5.7207 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 -5.5708 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -1.4876 -3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 0.0346 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 0.5411 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7978 2.2125 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -6.2354 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 1.3176 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 1.8241 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 3.5435 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 3.8244 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -1.9187 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 4.5589 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 5.1207 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 2.8039 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 5.8551 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 -0.7390 3.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 6.1361 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 0.2824 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 -1.1142 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4046 0.7866 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 2.3937 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 1.1545 2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 2.1962 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 3.0451 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2841 3.4599 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 2.6090 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 3.2497 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8996 4.4896 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4482 4.7284 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 4.9033 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -1.7856 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 -1.9484 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 -2.6892 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 -6.2444 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 -6.0020 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -0.8150 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 -0.9192 -3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -2.2995 -3.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -0.6538 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 0.2554 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -7.1662 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2584 1.6032 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 2.5091 2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 -1.9210 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8878 -2.8531 3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 4.3597 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 5.3583 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 6.6457 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 -0.7134 4.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9345 0.2023 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.7890 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 7.1454 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 0.3812 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2590 0.4845 -3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 -1.2120 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 -1.8623 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1960 -1.3436 -0.5783 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 39 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 10 1 0 0 0 0
9 42 2 0 0 0 0
10 12 1 0 0 0 0
10 46 1 0 0 0 0
11 12 2 0 0 0 0
11 42 1 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 30 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 34 1 0 0 0 0
28 62 1 0 0 0 0
29 34 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 36 2 0 0 0 0
32 68 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 40 2 0 0 0 0
38 41 2 0 0 0 0
38 42 1 0 0 0 0
39 44 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 43 1 0 0 0 0
40 74 1 0 0 0 0
41 45 1 0 0 0 0
41 75 1 0 0 0 0
43 45 2 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
45 80 1 0 0 0 0
46 47 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-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C35H38N6O6/c1-4-41-38-32(37-39-41)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
IPKUBVHJAZIDCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1N=C(N=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
