3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 0 0 0 0 0 0999 V2000
3.0581 -2.1138 1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -0.3106 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 2.7810 -0.7985 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 3.9038 1.0732 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 -1.7664 0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 -0.4431 -0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 2.1436 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 3.8250 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 2.8631 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 2.4115 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 4.7307 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 2.4657 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1933 1.0333 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 0.6516 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 1.3537 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 1.4335 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 -0.4897 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 6.2152 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 3.1839 3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -2.5963 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 0.0711 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 1.9069 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 -1.7467 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4059 6.6689 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 -0.3706 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 -0.8353 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7093 1.0005 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -2.1797 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 -1.3109 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9155 -3.9752 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7080 -2.2875 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -1.7676 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 -1.7600 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0407 -4.4964 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9223 -3.6694 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 -1.7728 -2.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 -1.3039 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -2.7950 2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -0.3660 2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -1.8124 3.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 -2.6670 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3007 -2.6798 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6219 -3.1269 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 1.9693 -2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 3.3029 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 4.4840 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 4.6418 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 0.4992 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 1.0362 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 6.8248 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 6.3965 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 2.5058 3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 3.5691 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 4.0320 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -0.3099 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 2.9665 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 7.7440 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 6.1598 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 6.4812 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 -1.9008 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7136 1.3792 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 -1.7308 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -3.2663 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 -1.8376 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -4.6251 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3989 -1.6533 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2322 -5.5658 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7883 -4.1039 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -1.4358 -3.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 -3.8067 2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -2.8030 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -2.5920 3.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 -0.2626 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -0.1668 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 0.4445 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -2.7217 3.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 -1.8084 4.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -0.9652 4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1589 -3.0230 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8637 -3.0380 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4349 -3.8331 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 37 1 0 0 0 0
2 37 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 17 2 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 18 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 49 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
18 24 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 30 2 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
22 27 2 0 0 0 0
22 56 1 0 0 0 0
23 31 2 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 36 2 0 0 0 0
30 34 1 0 0 0 0
30 65 1 0 0 0 0
31 35 1 0 0 0 0
31 66 1 0 0 0 0
32 38 1 0 0 0 0
32 39 1 0 0 0 0
32 40 1 0 0 0 0
33 37 1 0 0 0 0
33 41 2 0 0 0 0
34 35 2 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 42 1 0 0 0 0
36 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 43 1 0 0 0 0
41 79 1 0 0 0 0
42 43 2 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
4.2 InChl
InChI=1S/C37H38N4O2/c1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3
4.3 InChlKey
JSCFLEBEWCTASN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC(C)(C)C)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
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
