3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-6.4310 0.2470 -1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 -0.1984 -0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 -0.7295 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4245 0.1673 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5911 1.7436 0.4849 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 1.2161 -0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 0.8711 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -0.9075 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 0.6503 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 -1.5915 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 -2.5837 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8497 -2.2291 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5879 -3.9031 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -3.4729 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 0.9279 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 0.1316 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 1.4990 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 1.9953 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 0.9498 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 2.0316 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -0.0960 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 1.4848 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2713 -0.4983 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3640 1.4294 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7337 -0.4837 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 -0.1266 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0468 1.7706 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 2.5756 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 -0.6244 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 -1.4253 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 0.8664 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 -1.6873 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 -1.5062 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 -2.2903 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 -2.6696 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7654 -2.5292 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -1.5565 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 -4.5901 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -4.3962 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 -4.2539 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9737 -3.2247 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 3.0211 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 3.0800 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 2.2220 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 1.8188 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9714 -1.5412 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1630 0.0162 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7144 2.4420 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4915 0.8334 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8718 -1.1379 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3580 -0.8855 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1556 0.8419 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 -1.8829 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3780 2.8053 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4472 1.1653 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4214 1.3774 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5708 2.5645 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 2.2160 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8934 3.5985 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 -2.2424 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 1.9015 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -2.6988 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 52 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
8 53 1 0 0 0 0
9 29 2 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 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 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 42 1 0 0 0 0
20 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-cyclopentyl-N,N-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
4.2 InChl
InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
4.3 InChlKey
RHXHGRAEPCAFML-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5
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
