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
-0.4187 0.2938 -0.5874 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 1.4493 1.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -1.6810 -0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 0.5753 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -1.6438 0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5886 0.2104 0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4312 -1.0350 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7075 -1.0130 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 1.5046 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 0.3193 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -1.1622 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 -0.3384 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 1.0695 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9463 0.3996 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -0.3146 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 1.7652 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 1.8437 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 -2.2427 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 0.1178 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -1.9371 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -1.1900 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -1.8326 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 2.3521 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 1.7327 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 0.4534 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2976 0.3043 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 2.3176 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3090 -0.2881 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 -1.3353 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 -2.0292 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 0.9460 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2671 0.7624 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 2.1359 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 2.6090 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 0.3342 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 2.6886 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 -3.3199 0.3984 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-[(3R,4R)-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+/m1/s1
4.3 InChlKey
XRIARWQZLGCQDM-KOLCDFICSA-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
