3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.1125 2.1203 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 3.9232 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 1.2442 0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 1.6534 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 0.3882 0.6726 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8740 -0.1572 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 0.0905 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 -1.0021 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 0.0570 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 1.1735 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 -2.3272 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 -1.2686 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -2.1129 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 -0.7908 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 1.7707 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 2.5094 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4935 0.5802 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 2.7751 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -0.7032 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 -1.9945 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 -1.8206 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 -3.0971 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -3.0118 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 0.5705 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 -0.6944 -0.8424 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4587 -0.7611 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 -0.1726 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 -0.4469 1.6452 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3357 -1.2022 1.6161 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8516 0.6697 -0.6097 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8137 0.6067 -2.0275 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -2.8767 1.5049 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1293 -2.9483 0.0754 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -1.0775 -2.0906 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0657 -1.8292 -2.1645 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8740 -1.6168 0.2915 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4830 -3.0825 -0.6051 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8222 1.8339 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2508 2.7015 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 2.4633 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 3.3403 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5337 0.6735 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 0.5628 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -2.0811 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 -1.7663 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -4.0236 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -3.8721 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
M ISO 8 25 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2
M ISO 3 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
2-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
4.2 InChl
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/i1D2,2D2,3D2,7D2,8D2,15D
4.3 InChlKey
FSVJFNAIGNNGKK-DHCOBZMXSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2)([2H])[2H])([2H])[2H])[2H]
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
