3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-0.0908 1.9171 0.0484 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 0.0089 -0.2758 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 -0.1779 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -0.9922 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 -3.3343 0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 -3.7311 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7818 -1.9682 0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 1.6675 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 2.8210 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2831 1.7820 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4925 1.8090 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 -0.0647 -1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2719 -1.3575 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 -1.3650 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 -1.2718 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -1.1398 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -2.0316 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 0.1941 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 -0.0875 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 -1.4970 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 0.9224 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4460 -2.4054 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 1.4709 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 1.3506 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 -4.1082 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7863 2.4506 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 2.3303 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 2.8802 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3024 3.9275 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6748 3.7924 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3836 2.7685 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 2.8232 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 1.0111 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 1.6941 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 2.7537 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0346 1.7628 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9036 1.0367 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7345 2.7770 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0295 0.7034 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4993 0.0807 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -1.0403 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3532 -1.2450 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8117 -1.3494 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0857 -2.3364 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 -1.4783 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -2.2441 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 -0.4022 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 -2.1562 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 -2.0279 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -0.2899 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 1.1461 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 0.9312 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 -5.1771 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 2.8700 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 2.6553 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 -2.6604 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.9884 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2926 3.4612 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2451 4.6169 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1912 4.5290 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 22 1 0 0 0 0
7 56 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C22H31BrN4OSi/c1-15-8-10-16(11-9-15)17-18-20(24)25-14-26-21(18)27(19(17)23)12-7-13-28-29(5,6)22(2,3)4/h8-11,14H,7,12-13H2,1-6H3,(H2,24,25,26)
4.3 InChlKey
VGTJTCPTXXDTEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO[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
