3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
2.8438 0.2097 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 2.5751 0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -0.7621 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 -2.1114 -0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -1.7195 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 1.3553 0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 -4.4758 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 0.6804 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 2.6340 -0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1839 1.5199 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 4.0068 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 0.1199 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 1.2808 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 4.1202 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 5.1161 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -0.9527 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 1.1023 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 0.5559 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -1.8613 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 -3.1636 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 -3.1230 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3518 0.7209 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 0.5692 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 2.6685 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -0.7315 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 -0.5937 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 -4.4645 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 -5.2760 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 2.5074 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 1.6929 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 1.5213 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2464 4.1481 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 2.6989 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6818 -0.8065 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 0.1298 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 1.2607 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 1.1660 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 5.1480 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 3.4892 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 3.8498 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 6.0972 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 5.1417 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 5.0012 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3709 1.1226 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 1.1098 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 -0.3674 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3850 0.9720 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4397 -0.5243 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 0.8470 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7068 2.9957 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 3.1482 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1822 3.0414 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 -1.6366 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 -2.6225 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 2.3646 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -4.8032 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 -4.8105 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 -6.3503 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 19 2 0 0 0 0
4 16 2 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
5 54 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 55 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
7 56 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 28 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(3R)-3-propan-2-ylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C20H30N8/c1-12(2)14-11-28(9-8-21-14)19-24-17-13(6-7-22-17)18(25-19)23-16-10-15(26-27-16)20(3,4)5/h6-7,10,12,14,21H,8-9,11H2,1-5H3,(H3,22,23,24,25,26,27)/t14-/m0/s1
4.3 InChlKey
HNOLTAKAPDKZRY-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C)C1CN(CCN1)C2=NC3=C(C=CN3)C(=N2)NC4=NNC(=C4)C(C)(C)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CN(CCN1)C2=NC3=C(C=CN3)C(=N2)NC4=NNC(=C4)C(C)(C)C
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
