3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-2.8551 -2.3937 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -1.5196 -0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 -1.2755 0.1840 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4080 -0.0423 -0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 1.6238 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8117 0.7600 -1.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -0.2315 -0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1761 -0.1254 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 0.7507 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -2.7160 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -2.5473 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 -1.4337 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -1.1541 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 0.5453 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -0.1573 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -0.2673 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8378 1.9328 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 1.1231 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -0.3262 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1039 0.3079 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 2.5080 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 1.6955 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 2.9429 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 -0.1382 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 0.8217 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -0.0924 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 1.1663 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 1.5603 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 -2.8652 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -3.5804 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -2.5868 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 -3.3956 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 -0.9043 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -2.1154 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8041 -1.3476 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 2.6029 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 1.7032 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 -1.1945 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9869 -0.3238 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 3.5884 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2258 2.1434 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1009 2.8372 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 3.4523 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 3.5008 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C17H21N5O/c1-19-10-14(9-18-19)11-20-7-8-21-16(12-20)13-22(17(21)23)15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-13H2,1H3/t16-/m1/s1
4.3 InChlKey
LCFKZHQAEGZEMM-MRXNPFEDSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)CN2CCN3[C@H](C2)CN(C3=O)C4=CC=CC=C4
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
