3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.2233 -1.8314 -1.6019 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 0.5239 -1.9752 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 2.7845 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 2.4723 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -2.5999 1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 2.2601 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 0.2995 0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 -0.4318 0.6017 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -1.1345 0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7775 0.5870 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2091 -1.7480 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 -0.7985 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 0.7995 -0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5924 1.3980 -0.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5617 1.2863 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 -1.4636 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -1.1190 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 1.0342 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 1.9600 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 -0.1177 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -0.5727 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -3.5667 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1163 -0.0214 -1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 1.1253 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 -2.7834 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -1.6698 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 1.2794 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -2.1374 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 1.7346 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9922 1.7599 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 2.8722 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 -0.3545 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 -0.0075 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -1.6187 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 -0.2533 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 3.2865 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -3.7723 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 -3.9796 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -4.1434 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 0.7267 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -0.9768 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 -0.2073 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 1.5884 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione
4.2 InChl
InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1
4.3 InChlKey
OVBAGMZLGLXSBN-UOVKNHIHSA-N
4.4 Canonical SMILES
CN1C(=O)C2(CC3=CC=CC(C3N2C(=O)C1(CO)SC)O)SC
4.5 lsomeric SMILES
CN1C(=O)[C@@]2(CC3=CC=C[C@@H]([C@H]3N2C(=O)[C@@]1(CO)SC)O)SC
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
