3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.0496 -1.7367 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -0.6347 0.3626 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0015 -0.6411 -0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 1.5834 -0.4174 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2730 0.4008 -0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2436 -0.7830 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 0.6037 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 1.7447 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 0.6180 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 -1.8797 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 -1.8611 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 0.6116 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 -1.6571 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 -1.4152 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 -0.6981 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 0.8904 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4717 0.5723 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 1.1051 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 0.3074 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 2.8691 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 0.0807 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 1.0451 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 1.2943 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 2.4433 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 2.1802 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6497 0.9931 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 0.5173 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 -2.0554 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5939 -2.7527 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 -1.9093 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 -2.7421 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5523 1.4357 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 -1.2708 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 -1.6710 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -2.6979 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 -1.4705 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -0.8370 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 -2.4364 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 1.7741 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 0.0511 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 -0.1630 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 1.5561 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1194 2.1691 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2777 0.7821 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4864 -0.7600 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4755 0.6240 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2049 2.7518 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 3.3161 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 3.5769 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 22 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 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9aR)-6,6,8-trimethyl-1,3,4,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-cyclopentylmethanone
4.2 InChl
InChI=1S/C16H29N3O/c1-16(2)12-17(3)10-14-11-18(8-9-19(14)16)15(20)13-6-4-5-7-13/h13-14H,4-12H2,1-3H3/t14-/m1/s1
4.3 InChlKey
JSMWQHQBSYRBSU-CQSZACIVSA-N
4.4 Canonical SMILES
CC1(CN(C[C@H]2N1CCN(C2)C(=O)C3CCCC3)C)C
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
