3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-7.7707 -1.1066 0.5235 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 -2.1622 0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 3.0617 -0.3701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 -1.9672 -2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -0.2215 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 1.1548 -0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 -0.1488 -1.5382 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 -0.2498 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -0.7675 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6264 0.5072 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 -0.3077 -0.5307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4077 -0.8610 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 -0.9700 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 1.2035 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 1.8669 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 0.9722 -0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2410 1.8513 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -0.8870 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 0.5450 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 0.1308 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 1.0774 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -1.1988 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7787 0.6944 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1137 -1.5819 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1165 -0.6353 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 0.1638 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2090 -1.6283 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4806 -0.6927 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9563 1.4374 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6646 0.4911 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -0.5653 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -1.9469 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6960 -0.6758 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 1.7232 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 1.2644 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 2.9157 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 1.8489 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 1.5669 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9440 -0.4983 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 1.3701 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3952 -0.2753 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1875 2.1168 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -1.9460 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5494 1.4429 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 -2.6214 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
4.2 InChl
InChI=1S/C18H20ClN3O3/c19-13-5-1-11(2-6-13)9-14-18(25)22-8-7-21(17(24)12-3-4-12)10-15(22)16(23)20-14/h1-2,5-6,12,14-15H,3-4,7-10H2,(H,20,23)/t14-,15+/m0/s1
4.3 InChlKey
OVSRURRDPSEBAW-LSDHHAIUSA-N
4.4 Canonical SMILES
C1CC1C(=O)N2CCN3[C@H](C2)C(=O)N[C@H](C3=O)CC4=CC=C(C=C4)Cl
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
