3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
6.6505 1.5751 0.1160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 0.1152 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -0.5036 1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 -0.7883 0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 0.2461 0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4313 -1.5310 -0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7656 -0.8392 -0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 -0.5159 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 0.0768 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -0.5977 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 -0.7010 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -1.3615 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.2662 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 1.5655 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 -0.4001 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 0.7476 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 1.9036 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 0.5377 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0643 1.0799 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 1.6310 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3921 -0.6689 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 0.4185 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -1.7238 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 -1.5310 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 0.0657 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 1.1266 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 0.4124 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 -1.0863 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -1.7270 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -0.2293 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 -1.3537 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2409 -2.4089 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 2.1585 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 2.8802 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 0.3115 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 1.9156 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1015 1.4247 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 1.2683 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 2.3530 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5368 2.1790 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 -1.5483 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 -0.9586 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4621 -0.4586 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 -2.7226 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 23 2 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 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
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)20-7-4-11(5-8-20)21-9-6-12-13(17)18-10-19-14(12)21/h6,9-11H,4-5,7-8H2,1-3H3
4.3 InChlKey
UYNZSZPEJZZWAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC3=C2N=CN=C3Cl
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
