3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
6.0319 0.9854 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2707 0.0004 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 1.2580 0.2857 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0005 -0.5436 -0.1080 N 0 0 2 0 0 0 0 0 0 0 0 0
3.8076 0.3718 0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 1.7645 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -0.0881 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9885 0.6096 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -1.1163 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -0.6179 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 2.2018 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3921 1.6755 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 2.4603 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 2.7849 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -1.5502 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 0.1407 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 -1.2375 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 -1.1380 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9642 -1.2932 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 -2.2614 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 -1.4819 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 -1.2247 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 -0.6687 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1552 -0.8425 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5295 -0.2865 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9958 -0.3734 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0759 0.4706 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 -0.0239 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0004 0.9925 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 0.3177 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 -1.9072 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 -1.5925 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 -1.5849 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -0.8003 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 3.1599 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5710 2.3894 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 2.3900 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 1.5552 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 2.8318 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 1.7754 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 3.3203 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 2.3640 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 3.0699 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 3.7104 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -2.4952 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 -1.7916 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2463 -2.2820 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5792 -1.0948 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 -0.5571 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -3.0406 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 -1.8233 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -2.8159 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -2.3580 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 -0.6199 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 -1.6909 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 -1.5881 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 -0.5966 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 -0.9119 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1282 0.0688 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 1.3884 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 0.7232 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2376 -0.3102 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 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
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 25 2 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2,2-dimethylpropan-1-one
4.2 InChl
InChI=1S/C22H35N3O2/c1-21(2,3)20(26)24-11-12-25-18(15-24)14-23(16-22(25,4)5)13-17-7-9-19(27-6)10-8-17/h7-10,18H,11-16H2,1-6H3/t18-/m1/s1
4.3 InChlKey
XWFXGPRFAYSHJQ-GOSISDBHSA-N
4.4 Canonical SMILES
CC1(CN(C[C@H]2N1CCN(C2)C(=O)C(C)(C)C)CC3=CC=C(C=C3)OC)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
