3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99103 0 0 0 0 0 0 0999 V2000
4.2385 -4.0153 0.9367 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.4465 0.5231 -1.0506 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 -5.2945 -2.0646 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 1.6302 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 -4.7004 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 4.9643 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 6.8735 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 2.2698 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 1.3404 0.6602 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 -0.0423 0.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 -1.8230 1.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 -3.1392 1.4293 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 1.3702 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 2.4031 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 1.7291 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 2.1835 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 1.5824 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 2.0380 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2728 0.7646 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 -1.2436 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2029 0.7475 -2.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -0.2737 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7217 2.1815 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5307 0.5907 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 3.2935 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 1.1241 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2945 2.6880 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 4.6557 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 3.4727 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 5.4217 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 4.8428 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -1.4049 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3866 -2.4463 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -3.5773 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 5.6739 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 -6.3024 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -2.5645 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 -3.9416 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 -5.5083 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 -4.8448 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 -4.2491 -2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4579 -4.1762 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 -6.4480 -3.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 -3.8269 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -4.9463 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8741 5.6755 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9629 4.7289 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.3142 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 3.4638 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 2.7558 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 1.0908 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 1.8718 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 3.2417 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3366 1.9346 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 0.5170 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 1.0272 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 2.7055 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 -1.9655 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 -1.4513 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0454 -1.3983 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 0.2674 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0219 0.2964 -3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 1.8101 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1840 -0.1389 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0123 -0.1805 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8671 -1.3038 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7826 2.3373 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1577 2.9615 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5978 2.3496 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5908 0.7460 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9579 1.3107 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2680 -0.4151 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 5.1156 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 0.0109 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4181 3.0051 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 6.4866 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 -6.9261 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4334 -6.9802 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 -1.6942 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 -3.2752 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6070 -4.5984 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 -6.2069 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -4.8751 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 -5.7162 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 -3.7798 -3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -4.8631 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 -3.4525 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3271 -4.7639 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7304 -3.6072 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 -3.4653 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 -5.8789 -4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 -7.0681 -3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 -7.1097 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 -5.9233 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1171 6.0684 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7823 6.5069 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7232 4.3138 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0521 3.8822 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9275 5.2407 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 36 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 13 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 35 1 0 0 0 0
6 46 1 0 0 0 0
7 35 2 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
9 27 1 0 0 0 0
10 26 1 0 0 0 0
10 32 1 0 0 0 0
10 74 1 0 0 0 0
11 12 1 0 0 0 0
11 32 2 0 0 0 0
12 34 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 73 1 0 0 0 0
29 31 2 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 37 1 0 0 0 0
34 40 1 0 0 0 0
36 39 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 44 2 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 45 2 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
43 93 1 0 0 0 0
44 45 1 0 0 0 0
45 94 1 0 0 0 0
46 47 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
47 98 1 0 0 0 0
47 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]amino]-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C35H52BrN5O4Si2/c1-10-44-33(42)24-11-17-31-29(21-24)37-34(41(31)26-13-15-27(16-14-26)45-47(8,9)35(2,3)4)38-32-28-22-25(36)12-18-30(28)40(39-32)23-43-19-20-46(5,6)7/h11-12,17-18,21-22,26-27H,10,13-16,19-20,23H2,1-9H3,(H,37,38,39)
4.3 InChlKey
XDFSDRPZBGYGQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(C=C1)N(C(=N2)NC3=NN(C4=C3C=C(C=C4)Br)COCC[Si](C)(C)C)C5CCC(CC5)O[Si](C)(C)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
