3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
5.3858 -0.4266 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 0.7302 0.2630 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2499 0.2747 -0.1604 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3770 -1.5010 -0.2047 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0875 -0.5584 -0.2613 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0182 0.9767 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -0.8218 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 1.8195 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -1.7326 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 -0.2556 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 1.5423 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 0.0153 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 2.1856 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2877 1.2539 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5558 1.1547 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -1.3113 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2161 -2.6293 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9948 0.8066 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 -1.5228 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -0.5267 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -0.9777 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 -1.7608 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 2.7657 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 1.9640 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -2.6478 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -1.8884 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 -0.3390 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -0.0964 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3462 2.3921 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7760 1.5458 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 -0.0619 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 2.2723 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 3.1343 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3033 2.0825 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 0.4417 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 1.3733 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 2.1781 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 2.0948 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4924 1.3233 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 -1.3055 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -2.1765 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2520 -2.4698 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -2.7881 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8770 -3.5513 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 1.5856 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1271 0.7386 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 -1.6480 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 -2.4288 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 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 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9aR)-6,6,8-trimethyl-2-(oxan-4-yl)-1,3,4,7,9,9a-hexahydropyrazino[1,2-a]pyrazine
4.2 InChl
InChI=1S/C15H29N3O/c1-15(2)12-16(3)10-14-11-17(6-7-18(14)15)13-4-8-19-9-5-13/h13-14H,4-12H2,1-3H3/t14-/m1/s1
4.3 InChlKey
VPYQZLCWOYLFMC-CQSZACIVSA-N
4.4 Canonical SMILES
CC1(CN(C[C@H]2N1CCN(C2)C3CCOCC3)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
