3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-4.9975 3.5651 0.0294 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.9990 -3.6811 0.1129 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 0.2118 0.4428 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -0.4297 -0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 0.5357 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 -1.5514 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9261 -1.2514 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 0.2138 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -0.0181 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -0.1981 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -0.1707 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 0.3709 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 0.3972 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2515 -0.4204 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 -0.2928 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 2.0912 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 -1.9589 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3836 -0.0329 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4352 0.1936 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 -0.2083 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 1.8696 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 0.6685 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 1.9820 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 0.0960 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -1.9814 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 1.3053 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 -1.1087 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 -1.2932 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 0.1351 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 0.2007 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -1.2633 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 1.4627 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 0.0064 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 0.0509 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 1.4909 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 -0.1874 2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 0.3356 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -1.3358 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 2.5027 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5046 2.5054 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6245 2.4362 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2712 -2.2920 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5053 -2.4488 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2625 -2.3390 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 1.0541 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 -0.4504 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 -0.4115 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4594 1.2867 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4244 -0.0751 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 -0.1693 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 2.6278 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7221 0.6662 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 20 2 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 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 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane
4.2 InChl
InChI=1S/C18H27BrClN3OSi/c1-18(2,3)25(4,5)24-13-8-6-12(7-9-13)23-11-15(19)14-10-21-17(20)22-16(14)23/h10-13H,6-9H2,1-5H3
4.3 InChlKey
OSQDMXXINHBHBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CCC(CC1)N2C=C(C3=CN=C(N=C32)Cl)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
