3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 0 0 0 0 0 0999 V2000
5.3228 0.8150 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 0.5236 -1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 -4.8017 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 -0.0468 0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -1.7091 0.6297 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -2.1373 1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 2.1486 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 -0.6156 -2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 1.4052 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 0.0758 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 0.7657 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7669 1.3547 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 0.0254 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 0.6662 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 3.3094 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 2.7738 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 1.2936 2.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -1.7101 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 0.3074 -2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 -1.3133 -3.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 0.6108 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1033 0.6627 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5325 0.4980 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -1.3663 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 -0.5594 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8726 1.7855 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 1.9888 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7648 -0.3371 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1289 0.9477 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -3.5456 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3266 -4.2204 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 3.3565 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5422 1.1816 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -4.1333 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 1.8529 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -0.4980 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 2.9672 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 3.9762 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1575 3.9164 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 2.0132 3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 3.5092 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1071 3.3207 3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 0.8912 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 1.8858 3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 0.4417 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 -2.3966 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 -2.3087 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9056 -1.3034 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 1.1653 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 0.6953 -2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -0.2343 -3.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 -0.5970 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -2.0875 -2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 -1.8295 -4.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 0.2537 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 1.7106 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 1.5607 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 2.5868 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4823 -1.1517 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -1.7416 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 -3.6510 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -4.0510 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -5.2741 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -3.7718 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9472 3.3322 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 4.0605 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3896 3.7597 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1449 0.2695 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0192 1.9345 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5796 1.5081 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -4.6168 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 -3.0961 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -4.7293 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 57 1 0 0 0 0
2 21 2 0 0 0 0
3 34 1 0 0 0 0
3 73 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 24 2 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
6 60 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
31 64 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 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone
4.2 InChl
InChI=1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30)
4.3 InChlKey
CYCGGKILBWERDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
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
