3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-4.6554 3.3330 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 2.2460 1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 -0.7976 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 2.5320 -0.6637 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1994 -0.0831 0.1989 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6417 2.1227 -0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 2.3348 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5600 1.2584 -1.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8325 1.1564 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 0.1282 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 3.2107 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 1.4341 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 3.3962 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 3.6002 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 2.0581 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 -1.1654 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 1.6639 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 -2.5197 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 0.3691 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 -3.1352 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -3.1588 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 -0.8140 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 0.3313 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 -4.3900 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 -4.4135 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0740 -5.0291 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -2.0350 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 -0.8898 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -2.0730 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 -0.6709 2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0172 0.9346 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 1.4291 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 0.9670 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 -0.7737 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 0.3571 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 2.6603 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 4.2158 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 0.4677 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0373 2.0593 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1428 4.0696 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 3.8521 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 3.8466 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 4.4668 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 2.8871 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 1.9253 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 1.1448 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -1.1049 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -1.0885 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0564 4.1331 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3884 -2.6472 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -2.7017 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6247 1.2468 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 -4.8691 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 -4.9126 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -6.0064 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 -2.9608 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5759 -0.9194 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 -3.0238 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -0.5714 3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 0.2144 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -1.5673 3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 49 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 25 2 0 0 0 0
21 51 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 29 2 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,9aR)-2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(2-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C24H31N3O3/c1-24(18-28)17-25(14-19-8-4-3-5-9-19)15-20-16-26(12-13-27(20)24)23(29)21-10-6-7-11-22(21)30-2/h3-11,20,28H,12-18H2,1-2H3/t20-,24+/m1/s1
4.3 InChlKey
JWTMAURAQMLPGZ-YKSBVNFPSA-N
4.4 Canonical SMILES
C[C@]1(CN(C[C@H]2N1CCN(C2)C(=O)C3=CC=CC=C3OC)CC4=CC=CC=C4)CO
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
