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
-3.4255 -2.7081 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -3.0285 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -2.4708 -2.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 -3.0191 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1509 -0.1657 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -0.9436 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -0.9563 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0398 -1.1776 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 2.6542 2.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 1.3813 2.3911 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 1.6605 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 0.7531 1.2389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 -2.3935 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 -0.8814 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -3.1376 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 -0.5012 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1922 -2.7575 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4036 -1.2463 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 -2.7109 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 -1.5771 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -0.6327 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9959 -1.7094 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -2.0190 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -0.6942 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 -3.0837 -1.3745 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3683 0.5889 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -2.2842 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -2.6067 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -1.9106 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 -2.7379 2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 1.4314 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 0.8812 -2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 2.8589 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 -4.4160 -2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 2.5663 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 2.0161 -2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 4.0362 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 3.9979 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 5.2310 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 5.1546 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 2.7840 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3253 6.3877 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 6.3495 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8126 0.7264 3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 0.3103 4.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 -2.7370 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7196 -0.5152 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -0.3740 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 -4.2196 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 -2.9184 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5665 -0.7310 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 0.5794 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8914 -3.2526 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4202 -3.1212 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4184 -1.0037 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3194 -0.9047 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 -0.4169 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 -1.5017 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -2.2485 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0092 -1.1465 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9644 -2.3839 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 -2.9725 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 1.2673 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 0.2304 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 -3.1988 3.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 -5.2462 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -4.5093 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 -4.5455 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 3.2152 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 2.2288 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2097 5.2812 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 5.1462 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 7.3181 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 7.2500 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 1.4210 4.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 -0.1486 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 -0.3752 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 -0.1953 5.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 1.1780 4.3936 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 25 1 0 0 0 0
3 19 2 0 0 0 0
4 25 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 60 1 0 0 0 0
9 10 1 0 0 0 0
9 41 2 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
11 12 2 0 0 0 0
11 41 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 22 1 0 0 0 0
20 23 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 27 2 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
25 34 1 0 0 0 0
25 59 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
30 65 1 0 0 0 0
31 35 1 0 0 0 0
31 63 1 0 0 0 0
32 36 2 0 0 0 0
32 64 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 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 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 41 1 0 0 0 0
39 42 1 0 0 0 0
39 71 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
42 43 2 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
44 45 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyloxycarbonyloxyethyl 3-[[4-[2-(2-ethyltetrazol-5-yl)phenyl]phenyl]methyl]-2-oxo-1H-benzimidazole-4-carboxylate
4.2 InChl
InChI=1S/C33H34N6O6/c1-3-39-36-30(35-37-39)26-13-8-7-12-25(26)23-18-16-22(17-19-23)20-38-29-27(14-9-15-28(29)34-32(38)41)31(40)43-21(2)44-33(42)45-24-10-5-4-6-11-24/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,34,41)
4.3 InChlKey
KORFUGQWQJEFIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1N=C(N=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=C(C=CC=C5NC4=O)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
