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
-2.3094 -2.8939 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -1.5732 0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 -0.4241 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4474 0.4093 1.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 2.9058 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 2.6825 0.6215 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 0.4556 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4714 0.7542 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 1.5775 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.6284 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 1.3725 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 1.0748 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 -0.8119 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 1.0084 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 0.6537 -2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 0.5208 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 -1.6930 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.1664 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 0.0998 -1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 3.3696 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 -4.0354 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 0.0011 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 0.0659 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 -5.2424 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9986 -0.0718 2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 0.2562 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 -1.6971 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 0.5738 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 1.3368 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 0.6986 -2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 -0.1615 -3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 -0.2898 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0796 4.4380 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 0.7917 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -3.8483 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 -4.2103 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 -5.4279 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 -5.0722 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 -6.1350 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 0.8315 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 -0.2371 3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3226 -0.9266 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4940 0.3149 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0849 0.3666 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 20 2 0 0 0 0
6 11 2 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C19H18N4O3/c1-4-26-19(25)14-9-20-17-15(14)16(21-10-22-17)12-6-5-7-13(8-12)23-18(24)11(2)3/h5-10H,2,4H2,1,3H3,(H,23,24)(H,20,21,22)
4.3 InChlKey
NJPHKVOXHRAPGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CNC2=NC=NC(=C12)C3=CC(=CC=C3)NC(=O)C(=C)C
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
