3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
2.6468 3.3324 0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 -2.1846 1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 2.1331 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 0.8549 0.9105 N 0 0 2 0 0 0 0 0 0 0 0 0
2.3594 1.4094 -1.2180 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 -2.3659 -0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 1.0371 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7090 0.0918 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 0.4144 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 2.8572 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 1.8730 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 2.4115 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 -0.0485 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 1.2611 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5542 -0.7707 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -0.2249 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 0.3463 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4930 -2.0883 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4180 -1.2462 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 1.0440 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 -0.9512 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 0.7931 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6522 -1.0612 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 -3.6559 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6106 1.2436 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2369 0.2058 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 -1.8016 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8996 -0.0571 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -1.3547 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -3.4979 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 1.4779 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -0.6565 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -0.4423 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 0.2347 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -0.5154 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 3.4846 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 3.5149 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 1.3866 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 2.4436 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -0.7620 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 0.5225 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 2.2491 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 0.9084 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 -2.8451 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 1.8639 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 -1.3117 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 1.8025 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 -1.8650 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8566 -4.0202 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 -3.5321 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1119 -4.3571 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0849 2.2203 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1954 0.3829 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 -2.7963 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3255 0.2969 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8054 -4.0197 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6964 -3.4724 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 -4.0673 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
21 46 1 0 0 0 0
22 28 2 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(1-methylindol-3-yl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C24H28N4O2/c1-25-14-19(22-5-3-4-6-23(22)25)15-26-11-12-28-20(16-26)17-27(24(28)29)13-18-7-9-21(30-2)10-8-18/h3-10,14,20H,11-13,15-17H2,1-2H3/t20-/m1/s1
4.3 InChlKey
JZNBPFICNZLRDU-HXUWFJFHSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)CN3CCN4[C@H](C3)CN(C4=O)CC5=CC=C(C=C5)OC
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
