3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 0 0 0 0 0 0999 V2000
-9.3083 -2.1002 -1.5849 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 -0.5306 -2.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8031 -2.2492 1.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 2.6314 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 1.7730 0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 0.7281 0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 2.7432 0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -4.1688 0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 0.8393 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0356 1.3603 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -0.7824 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 0.4786 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 1.9707 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 -1.3778 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 -1.2203 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -3.3972 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7207 0.5672 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9281 -2.9018 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -2.7436 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9959 1.2398 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 2.6829 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9816 2.4532 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 1.6117 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9414 1.4370 -3.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0464 -0.0118 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -3.1958 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 2.5840 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7135 1.4515 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 1.4298 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 2.8627 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 3.8529 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 4.0114 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -4.1891 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 -3.3664 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 -5.6222 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 1.4312 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2545 0.4965 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3099 0.9340 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2310 -0.8180 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3418 0.0572 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2629 -1.6949 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3183 -1.2574 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6939 2.1848 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 -1.1880 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7107 0.1386 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 -0.4158 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 1.1981 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8983 2.7099 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -1.1181 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 -0.9441 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -0.8063 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 -0.8310 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1972 -4.4783 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 -3.3191 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -3.2772 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 -3.0108 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -3.1387 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 2.0464 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7886 0.5427 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 3.0539 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 3.5588 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4268 3.4269 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 1.8704 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5451 0.9014 -4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 1.6710 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4622 2.3685 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5907 -0.4821 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9039 -0.8106 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6938 0.7603 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 0.4514 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -1.0255 -3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 4.7415 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8535 5.0016 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 -4.8659 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -0.1638 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 -3.7295 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4164 -3.3190 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -2.3429 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 -3.7955 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2699 -5.6467 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -6.2005 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 -6.1300 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3448 1.9523 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 -1.1918 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1630 0.3968 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 -2.7163 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 17 1 0 0 0 0
2 71 1 0 0 0 0
3 26 2 0 0 0 0
4 36 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 28 2 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 33 1 0 0 0 0
8 74 1 0 0 0 0
9 28 1 0 0 0 0
9 36 1 0 0 0 0
9 75 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 43 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 44 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 21 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 19 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 19 1 0 0 0 0
16 26 1 0 0 0 0
16 53 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 27 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 29 1 0 0 0 0
23 30 2 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 83 1 0 0 0 0
39 41 2 0 0 0 0
39 84 1 0 0 0 0
40 42 2 0 0 0 0
40 85 1 0 0 0 0
41 42 1 0 0 0 0
41 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
4.2 InChl
InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
4.3 InChlKey
WSTUJEXAPHIEIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)F
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
