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
-5.5075 2.3733 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 1.1273 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 0.3710 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 -1.2259 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -2.2409 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1270 -1.9576 -0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -2.7664 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 0.5496 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1721 1.8889 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 2.3616 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 1.3750 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 0.1603 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 2.6539 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4539 1.5039 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 -0.7003 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.4004 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 -1.4844 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1174 -0.3644 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -0.0168 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 -1.7035 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -2.9282 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 0.1281 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 1.2959 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 0.9719 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 1.6148 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7576 -0.4607 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 -0.3532 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 3.3621 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 3.1415 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 1.9842 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4763 1.3612 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 0.6278 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -3.1360 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9642 -2.3725 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 -3.9478 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 -0.9080 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3413 1.4232 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 19 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 15 2 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 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 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
4.2 InChl
InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
4.3 InChlKey
IJMBOKOTALXLKS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4
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
