3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
5.2434 -3.8083 -0.3654 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 3.0595 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 1.1398 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 1.6399 0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 0.3254 1.5808 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -3.1266 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -1.8873 1.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 1.0483 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 2.6337 0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1456 3.2729 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 2.0309 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 2.2979 -2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.7122 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 0.1298 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 -1.0779 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 1.9398 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6096 -2.0206 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 0.7004 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3011 -1.6504 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 -2.9124 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0387 -0.6817 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 0.1290 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 -1.2203 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1354 0.5551 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 -2.1436 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1788 -0.3682 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9029 -1.7174 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 3.4171 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 4.1544 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 3.6228 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8230 2.8326 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 1.4836 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 1.4837 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 2.8092 -2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8648 2.5005 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 0.9790 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 0.6868 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0806 -0.0097 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 0.2677 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -1.2080 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1632 -3.9703 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -3.6769 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5394 -0.4935 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 2.0191 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.5797 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 1.6036 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2060 -0.0364 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7261 -2.4255 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 14 2 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 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 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-chloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
4.2 InChl
InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)
4.3 InChlKey
SPSNKQVUYDXOGY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2=NC=NC3=C2C=CN3)NC(=O)CNC4=CC(=CC=C4)Cl
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
