3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.8061 1.2395 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 0.3625 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 1.9880 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 -0.9538 -0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -1.2276 0.8953 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -0.6228 -1.1257 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 3.2104 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 1.6664 -1.6146 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -1.5392 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7561 -3.0346 0.4898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7526 -3.2986 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -0.6290 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 -2.3591 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -3.5321 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 0.0636 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 -0.2611 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1897 -1.9553 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -0.3297 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0245 1.0739 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6237 1.9624 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 1.8280 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 0.8264 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 0.3501 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9713 3.1404 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6802 1.3505 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9392 0.6809 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -1.3294 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 -3.6368 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -3.1574 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -4.3401 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 0.4225 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -0.7339 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0413 -2.5504 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 -2.5582 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 -4.5816 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 -3.4797 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 -2.9599 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -2.4140 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8868 -1.2777 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 -2.7396 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 -1.0685 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 -0.7635 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 1.4597 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 4.0526 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 0.0275 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 4.0293 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 2.1102 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8778 1.8252 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2719 -0.0943 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7526 0.1860 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7447 1.4091 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 22 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
7 44 1 0 0 0 0
8 20 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 13 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 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
4.2 InChl
InChI=1S/C18H25N5O3/c1-4-26-16(25)9-15(24)23-8-6-12(2)14(10-23)22(3)18-13-5-7-19-17(13)20-11-21-18/h5,7,11-12,14H,4,6,8-10H2,1-3H3,(H,19,20,21)/t12-,14+/m1/s1
4.3 InChlKey
NLQJYLLAHBDQCX-OCCSQVGLSA-N
4.4 Canonical SMILES
CCOC(=O)CC(=O)N1CCC(C(C1)N(C)C2=NC=NC3=C2C=CN3)C
4.5 lsomeric SMILES
CCOC(=O)CC(=O)N1CC[C@H]([C@H](C1)N(C)C2=NC=NC3=C2C=CN3)C
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
