3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.2526 -0.3763 1.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 0.0072 -2.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 2.5337 0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 3.2930 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 -0.9276 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 0.4004 -0.6232 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -1.5111 1.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4448 -1.2833 -0.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1166 -1.5670 0.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9443 -2.2594 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -2.1774 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -0.2809 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7208 -1.2693 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -0.8323 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -0.4454 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 -0.2593 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 0.0185 -2.0124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0743 1.5090 -0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1696 1.0392 -3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 1.0175 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 2.5461 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -0.0672 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -0.5452 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 3.4800 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -1.6177 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5680 0.0855 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 3.3344 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 -2.0598 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7888 -0.3564 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8253 -1.4290 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -0.5436 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 -2.2226 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 -2.2998 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -3.3150 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 -2.2133 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 -3.1530 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -2.3528 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 0.6850 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -0.0960 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6331 -1.7821 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -0.3729 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6593 -0.0774 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 -1.6960 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 -0.9257 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 2.0810 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 2.0133 -2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 1.1670 -3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 0.7036 -4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 1.8746 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 0.6588 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3996 -0.9335 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 0.3181 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 3.2887 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 4.4944 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 -2.1155 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 0.9232 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 2.3215 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3291 3.4936 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 4.0505 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6694 -2.8945 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7110 0.1349 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7759 -1.7729 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 15 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 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 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
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[(3S,5aS,9aR,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoate
4.2 InChl
InChI=1S/C24H32N2O4/c1-3-30-24(29)20(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-19-12-8-7-11-18(19)15-21(26)23(25)28/h4-6,9-10,16,18-21H,3,7-8,11-15H2,1-2H3/t16-,18+,19-,20-,21-/m0/s1
4.3 InChlKey
AKUCMKAPHCGRFV-WTNASJBWSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N3C4CCCCC4CC3C2=O)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3[C@H]4CCCC[C@@H]4C[C@H]3C2=O)C
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
