3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-2.5451 2.7239 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 1.5224 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -2.0692 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 1.9194 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 0.1217 0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 -1.4732 0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -2.1741 -0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 1.7286 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 2.4015 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 1.0392 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 -0.3285 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 1.7515 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 2.3893 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 -1.5242 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -0.7012 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 -1.6148 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 -2.5804 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 -1.1140 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 1.4129 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -2.2575 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0706 -1.1733 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 0.9365 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 2.6849 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 3.4195 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 2.0760 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 0.7797 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 2.0363 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 3.1442 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 1.4319 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -3.6501 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -2.6168 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 -0.5699 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 2.1443 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -2.7836 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 -0.5202 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6099 -2.1120 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 -0.6718 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 10 2 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 20 2 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 30 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
4.2 InChl
InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
4.3 InChlKey
VNWKCLDQBNSJJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CNC3=C2C(=NC=N3)N4CCOCC4
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
