3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
4.0903 1.4106 0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 0.1893 -0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1234 -2.1149 -0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 -3.6854 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -2.9862 0.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7243 0.8265 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8195 1.7277 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 1.6993 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 3.1256 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 2.8693 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 -1.1611 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 0.8600 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -1.3574 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -0.0729 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 0.3082 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3877 -2.6794 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -3.3454 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 0.4809 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 0.5064 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.8514 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 0.8768 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 1.0492 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 0.7548 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 -0.6214 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 1.4930 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.2820 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 0.8323 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 -0.5552 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 0.0196 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 1.3903 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 1.7169 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 2.0724 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7867 1.1461 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 3.7275 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 3.6510 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 3.7450 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9270 2.5829 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 1.9422 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 -4.1744 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 0.3295 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 0.3800 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 -3.9578 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -2.2611 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 0.9836 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 1.0467 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.2123 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1048 2.5730 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -2.3628 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8433 1.3982 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7622 -1.0696 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 17 2 0 0 0 0
5 16 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
4.3 InChlKey
FMETVQKSDIOGPX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)N2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5
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
