3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
6.9101 -2.0171 -1.3047 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 0.7405 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6951 1.9244 -0.7969 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.5429 -0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -2.0602 0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6611 0.1616 -0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 1.2557 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 2.0705 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 -0.1473 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 2.1032 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 -0.1126 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 1.1487 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 0.3585 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9069 0.5385 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 -0.6881 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 -1.0239 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5828 1.0061 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -0.7958 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 -1.9391 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 -1.7584 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 0.2716 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 1.2954 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -2.7645 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 -1.1107 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 3.0991 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 1.6289 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -0.6946 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -0.7381 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 2.5988 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 2.7017 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 0.2645 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 -1.1417 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 0.6787 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 2.1466 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 2.8707 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 2.0250 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -1.5426 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 2.0835 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -2.2189 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 -2.8345 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3279 0.7898 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 -2.4182 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 2.1205 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 -3.7880 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 35 1 0 0 0 0
3 36 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 42 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 12 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
4.2 InChl
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
4.3 InChlKey
RZIDZIGAXXNODG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(CC2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4
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
