3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.0114 -0.1749 0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 1.4724 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 2.5722 1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 2.2208 -0.2402 N 0 0 1 0 0 0 0 0 0 0 0 0
3.1634 1.1913 0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 1.6915 -0.5477 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 0.8122 -0.5887 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9856 0.3191 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 3.0698 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 2.6202 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -0.1966 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 2.7849 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 0.7518 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 2.3880 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 -0.4467 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 0.4281 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 -0.6911 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 -1.2260 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 0.0088 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 -1.6696 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3857 -1.6598 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1347 -2.0546 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 -1.2817 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9101 -1.4703 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4293 -0.7159 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6641 -1.8210 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 -2.6516 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 -2.8402 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 -3.4309 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 0.7854 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 0.3222 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 -0.7116 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 4.1133 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 3.0452 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 3.2046 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 2.8043 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 -0.0151 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 -1.2141 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 2.4439 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 3.8815 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2493 2.0722 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1975 0.6625 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -2.3392 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 -2.6473 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 -3.0158 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6514 -0.6837 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -1.0202 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4014 0.2828 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4398 -1.1152 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2570 -0.6051 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 -0.8659 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 -2.5072 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6672 -2.2298 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0671 -3.1116 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2823 -3.4470 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3830 -4.4976 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14aS)-2-benzoyl-10-propan-2-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
4.2 InChl
InChI=1S/C23H27N3O3/c1-16(2)18-8-9-21-20(12-18)24-22(27)14-25-10-11-26(13-19(25)15-29-21)23(28)17-6-4-3-5-7-17/h3-9,12,16,19H,10-11,13-15H2,1-2H3,(H,24,27)/t19-/m0/s1
4.3 InChlKey
HTEGLZSADZUKMY-IBGZPJMESA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)OC[C@@H]3CN(CCN3CC(=O)N2)C(=O)C4=CC=CC=C4
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
