3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
4.0599 3.3472 -1.2563 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 -0.3010 0.1153 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4584 -0.4588 0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 1.3025 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8546 -1.2906 -0.6833 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.9726 -0.9996 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 0.1249 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0362 1.4717 0.9662 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9484 -0.8705 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 1.9918 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5299 0.9472 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 1.4048 2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 -1.2715 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 0.0042 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -1.5582 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 -0.7547 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 -0.8515 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 -0.3018 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -0.0452 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 -0.9957 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -2.2189 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9675 1.6995 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 -2.4613 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6922 0.4333 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2540 -0.5172 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0873 0.1972 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 0.3125 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 2.2165 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -1.7817 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -1.1649 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 2.2776 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 2.9023 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 0.7714 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 1.4265 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 2.3771 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 0.6655 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 1.1628 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 -1.5546 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 -2.2026 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -1.6349 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -2.5128 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -1.3981 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 0.1334 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3836 -1.5491 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 -2.9842 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 -1.1753 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9260 -3.3632 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3427 0.9866 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 -0.7007 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0440 0.5690 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 18 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-2-chloro-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C20H24ClN5/c1-14-9-11-26(12-15-6-4-3-5-7-15)13-17(14)25(2)19-16-8-10-22-18(16)23-20(21)24-19/h3-8,10,14,17H,9,11-13H2,1-2H3,(H,22,23,24)/t14-,17+/m1/s1
4.3 InChlKey
MXIDKFWWKNFJKE-PBHICJAKSA-N
4.4 Canonical SMILES
CC1CCN(CC1N(C)C2=NC(=NC3=C2C=CN3)Cl)CC4=CC=CC=C4
4.5 lsomeric SMILES
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC(=NC3=C2C=CN3)Cl)CC4=CC=CC=C4
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
