3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.6323 -2.6749 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0298 -0.7429 -0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 -0.3464 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 -1.2786 0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -0.4381 -0.5437 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 0.1493 0.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2182 -0.1699 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 0.7447 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 1.4719 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 0.4408 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 2.2328 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4884 2.0033 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3589 -2.2031 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 -1.5727 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -1.8762 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 0.7186 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 0.4013 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 -0.0031 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 0.9654 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 0.6468 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 1.5311 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 0.4651 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6843 -1.1580 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 1.0390 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 1.6051 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 1.9713 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 0.2208 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 1.4978 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 3.2331 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 1.6927 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1268 1.3291 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 2.8520 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 -2.0802 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 -3.2321 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -2.1268 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 -2.4688 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 1.6894 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 0.2555 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -0.2818 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 1.3552 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7615 0.0234 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5401 1.6576 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 1.1157 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -0.3141 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7018 1.6307 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1923 2.5386 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 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
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-2-cyclohexyl-7-(cyclopropanecarbonyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C16H25N3O2/c20-15(12-6-7-12)17-8-9-18-14(10-17)11-19(16(18)21)13-4-2-1-3-5-13/h12-14H,1-11H2/t14-/m1/s1
4.3 InChlKey
PEAIONWUJAFPAJ-CQSZACIVSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C[C@H]3CN(CCN3C2=O)C(=O)C4CC4
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
