3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 0 0 0 0 0 0999 V2000
5.0506 1.2533 -1.7721 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 -0.2096 -3.3156 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 0.5675 -3.2052 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 4.4859 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7075 2.1456 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8464 -0.8834 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 1.3643 0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -0.6453 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 -0.4805 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 -2.9461 0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4519 0.1319 -0.9564 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -3.8957 0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 2.4331 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 2.4376 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 2.3053 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 3.5205 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 3.3897 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 3.3929 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 1.5938 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 0.0127 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 0.3241 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 2.7672 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 0.1984 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9285 2.6236 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 1.3630 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -1.8121 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -2.0292 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9621 1.2560 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 -3.4115 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -1.2283 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8570 -0.1048 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5188 -0.8942 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9018 -2.2801 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 -1.8558 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 -4.0571 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4752 -3.2462 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5705 -2.9943 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0028 -3.1490 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 -1.0494 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2587 -0.5894 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0019 -0.7330 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 0.1869 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1485 0.0433 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8501 0.5031 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5196 0.1954 -2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 3.3861 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 1.4856 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 2.6238 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 1.3378 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 2.3995 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 4.5129 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 3.4699 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 3.2495 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 4.3732 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 2.4699 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 4.4690 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 3.7504 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 0.2058 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -0.7972 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5380 3.5249 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8099 -0.5422 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 -0.1461 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9477 -0.6184 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3619 0.8622 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -4.8631 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4637 -0.3028 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5856 -1.0073 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8408 -2.1588 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -5.1371 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4503 -3.7255 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0959 -3.9624 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4882 -2.3944 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6339 -3.1688 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6504 -4.1659 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3826 -2.7591 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0361 -3.2190 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4675 -1.0825 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 0.5458 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4952 0.2893 3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7438 1.1058 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 45 1 0 0 0 0
2 45 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 56 1 0 0 0 0
5 28 2 0 0 0 0
6 40 1 0 0 0 0
6 45 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 20 2 0 0 0 0
8 21 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
9 58 1 0 0 0 0
10 12 1 0 0 0 0
10 26 2 0 0 0 0
11 28 1 0 0 0 0
11 31 1 0 0 0 0
11 61 1 0 0 0 0
12 29 1 0 0 0 0
12 65 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
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 35 1 0 0 0 0
30 34 2 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
33 68 1 0 0 0 0
34 36 1 0 0 0 0
34 39 1 0 0 0 0
35 36 2 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
41 43 1 0 0 0 0
41 77 1 0 0 0 0
42 44 1 0 0 0 0
42 78 1 0 0 0 0
43 44 2 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide
4.2 InChl
InChI=1S/C33H35F3N6O3/c1-19(2)15-16-37-31(44)21-8-14-28-27(18-21)38-32(42(28)22-9-11-23(43)12-10-22)39-30-25-17-20(7-13-26(25)40-41-30)24-5-3-4-6-29(24)45-33(34,35)36/h3-8,13-14,17-19,22-23,43H,9-12,15-16H2,1-2H3,(H,37,44)(H2,38,39,40,41)
4.3 InChlKey
QZMAOGLWCNTFCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCNC(=O)C1=CC2=C(C=C1)N(C(=N2)NC3=NNC4=C3C=C(C=C4)C5=CC=CC=C5OC(F)(F)F)C6CCC(CC6)O
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
