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
-5.3644 -3.2927 0.1008 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 0.1588 0.4423 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 -0.4210 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4836 0.7974 -0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 -1.2328 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 -0.8230 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 0.2790 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 0.1804 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -0.0922 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -0.0768 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 0.5402 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 0.5544 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 -0.5450 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 2.0363 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 -0.3450 2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 -0.1604 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 0.0130 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 -2.0853 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 0.1064 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 2.1443 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 1.0314 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 2.3191 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 0.5173 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 -1.6042 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 1.3645 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -0.9036 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -1.1841 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 0.2203 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7109 0.2676 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0700 -1.1672 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 1.6290 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 0.2043 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 0.2284 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1357 1.6444 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 2.4091 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 2.4862 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 2.3833 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 -0.2848 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 -1.3729 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 0.3134 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2202 0.9259 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 -0.5391 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0950 -0.5802 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3094 1.1041 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -0.2574 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1707 -0.3917 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9608 -2.4182 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -2.5365 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9476 -2.5067 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 2.8697 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 3.2728 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 1.1323 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 3 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 24 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl-[4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]oxy-dimethylsilane
4.2 InChl
InChI=1S/C18H28ClN3OSi/c1-18(2,3)24(4,5)23-15-8-6-14(7-9-15)22-11-10-13-12-20-17(19)21-16(13)22/h10-12,14-15H,6-9H2,1-5H3
4.3 InChlKey
JFOZELAKWDLAAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CCC(CC1)N2C=CC3=CN=C(N=C32)Cl
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
