3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-6.1453 -3.3868 0.0901 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 -0.4013 0.4733 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -1.3203 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -1.9156 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 0.4914 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7761 1.3238 0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 2.7834 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 -1.0451 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 -2.0664 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -1.6742 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 -1.5946 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1579 -1.5112 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -1.4298 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1288 -0.5336 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -1.0147 2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 1.4120 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1116 0.3299 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6088 -2.0016 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1395 -0.0413 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 -0.7302 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -2.9577 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 -1.0200 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 -2.4324 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2801 0.0681 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 1.4558 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 3.0990 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 4.6103 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 4.9975 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 6.5057 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 0.0370 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 -3.1517 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 -2.7384 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 -1.2201 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -2.6554 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 -1.0894 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 -2.0279 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3885 -0.4488 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 -0.3613 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7730 -1.8891 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4275 -2.1079 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 -0.6819 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 -0.6299 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 1.8026 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 1.5434 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 2.0176 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 0.0085 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1231 0.2589 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 1.3918 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6140 -2.0916 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 -2.6604 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 -2.3943 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1435 -0.1299 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8455 1.0119 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4611 -0.6268 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9231 -3.9831 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3576 -0.0205 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 3.5182 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 2.6774 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 2.6609 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 5.0375 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 5.0573 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 4.5314 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 4.6200 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0945 7.0015 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 6.7610 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 6.9067 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 20 2 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 25 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 57 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 56 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-N-butyl-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-d]pyrimidin-2-amine
4.2 InChl
InChI=1S/C22H37BrN4OSi/c1-7-8-13-24-21-25-14-18-19(23)15-27(20(18)26-21)16-9-11-17(12-10-16)28-29(5,6)22(2,3)4/h14-17H,7-13H2,1-6H3,(H,24,25,26)
4.3 InChlKey
PURHFKDYLFBYCY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC1=NC=C2C(=CN(C2=N1)C3CCC(CC3)O[Si](C)(C)C(C)(C)C)Br
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
