3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.4184 0.2953 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 1.4508 -1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 -1.6793 0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1193 0.5755 -0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.6430 -0.4766 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 0.2123 -0.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4302 -1.0341 0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7067 -1.0114 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 1.5059 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4528 0.3205 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -1.1630 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -0.3369 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 1.0526 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 0.4006 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -0.3141 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 1.7659 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 1.8439 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 -2.2414 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 0.1202 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -1.9356 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 -1.1886 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 -1.8311 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 2.3589 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 1.7338 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 0.4580 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3034 0.3101 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 1.3565 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -2.0306 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -1.3381 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 -0.2903 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 0.7255 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 2.1197 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 0.9371 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 2.6095 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 0.3340 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 2.6884 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 -3.3184 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 27 1 0 0 0 0
3 12 2 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 15 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m0/s1
4.3 InChlKey
XRIARWQZLGCQDM-GXSJLCMTSA-N
4.4 Canonical SMILES
CC1CCNCC1N(C)C2=NC=NC3=C2C=CN3
4.5 lsomeric SMILES
C[C@H]1CCNC[C@H]1N(C)C2=NC=NC3=C2C=CN3
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
