3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 0 0 0 0 0 0999 V2000
2.5819 -4.7675 1.0183 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 -1.1363 -0.9946 Si 0 0 0 0 0 0 0 0 0 0 0 0
-6.5752 -3.2669 -2.1065 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 0.2175 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 -3.2108 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1610 6.7601 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 8.2550 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 2.5352 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 2.2503 0.5739 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 0.3420 0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -0.8555 1.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 -2.1513 1.4091 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.3893 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 2.2086 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 1.3332 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 0.9390 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 1.6501 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.2551 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8828 -1.4479 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9273 -0.8810 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0847 -2.6713 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3854 -2.7052 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0605 -1.6652 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7412 -0.2385 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 3.7826 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 1.6543 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 3.5784 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 5.0340 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 4.6765 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 6.1158 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9758 5.9424 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -0.8355 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -2.1122 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 -2.9591 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 7.0932 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 -4.3215 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 -2.5607 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6731 -2.6456 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 -3.6317 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 -2.7242 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -4.2650 -3.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6398 -1.7547 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5321 -4.3335 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 -4.0218 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -4.8496 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -0.5619 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2438 3.1645 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 0.8918 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 2.2632 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 1.8402 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 0.2291 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 0.7510 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 2.3956 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 1.7275 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 0.3090 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 -1.0682 -3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5789 -1.5667 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 0.1416 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 -3.5640 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 -2.5667 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 -2.8223 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4399 -2.8927 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3239 -2.6031 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8334 -3.6074 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1157 -1.8313 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7241 -0.7963 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5040 -2.5396 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7973 -0.4045 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4320 0.6837 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6850 -0.0595 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 5.1805 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 0.0895 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 4.5046 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 7.1021 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8698 -5.1816 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5198 -4.7129 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -3.2404 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 -1.6714 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -2.0023 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 -4.3394 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 -2.7669 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -2.2467 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1610 -3.5820 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 -2.0027 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3532 -3.6667 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3230 -4.5921 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7013 -5.1528 -3.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6486 -2.0488 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7192 -1.1455 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2101 -1.1337 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 -4.9792 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 -5.9178 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 7.5422 0.1609 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 40 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
5 37 1 0 0 0 0
5 39 1 0 0 0 0
6 35 1 0 0 0 0
6 93 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 72 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 37 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 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 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 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 71 1 0 0 0 0
29 31 2 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 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 38 1 0 0 0 0
34 43 1 0 0 0 0
36 39 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 44 2 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 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 45 2 0 0 0 0
43 91 1 0 0 0 0
44 45 1 0 0 0 0
45 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[5-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]amino]-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzimidazole-5-carboxylic acid
4.2 InChl
InChI=1S/C33H48BrN5O4Si2/c1-33(2,3)45(7,8)43-25-13-11-24(12-14-25)39-29-15-9-22(31(40)41)19-27(29)35-32(39)36-30-26-20-23(34)10-16-28(26)38(37-30)21-42-17-18-44(4,5)6/h9-10,15-16,19-20,24-25H,11-14,17-18,21H2,1-8H3,(H,40,41)(H,35,36,37)
4.3 InChlKey
ULRYPMKCJJWHRY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2NC4=NN(C5=C4C=C(C=C5)Br)COCC[Si](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
