3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-5.4271 0.9798 -1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -2.9424 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 0.6374 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 -1.5469 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 0.1943 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 0.0722 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 -0.2767 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -0.1555 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 -0.6147 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 0.8033 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 1.5816 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 -0.6809 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 0.7115 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6457 -1.1801 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 0.9144 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -0.7948 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 0.5976 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 -1.8048 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -0.4553 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 0.9316 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 3.0284 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2067 1.8130 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3714 -1.1848 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 1.3066 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 -1.0623 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 -1.8398 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -1.6872 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5488 1.0504 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 1.9168 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 0.3642 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -1.3827 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 1.0992 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -2.3367 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -1.2490 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1508 1.4036 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 3.3935 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6143 3.6047 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 3.2377 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3966 1.0284 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 22 1 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
4.2 InChl
InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)
4.3 InChlKey
MPXAEYSGFKRDQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C2N1C=C(NC2=O)C3=CC=C(C=C3)C(C)(C)O
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
