3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.6097 1.6215 0.3420 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 1.3491 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 2.7011 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 1.7433 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 -2.8591 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -0.2484 1.3894 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0627 1.1567 0.9110 N 0 0 2 0 0 0 0 0 0 0 0 0
3.3024 -1.6658 0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1085 -2.0093 -0.5653 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 0.9826 0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9863 1.1117 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 -0.1994 2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -0.0531 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 0.9991 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 -0.5841 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 -1.7531 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0585 0.1683 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 0.7394 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -0.6307 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7429 0.0312 -1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -0.8713 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 1.6266 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 -1.0813 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -1.1252 -2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 1.1589 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 -0.2018 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -2.1067 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 1.8451 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 2.0394 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1437 0.2691 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 0.6284 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -1.1281 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -0.9536 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 0.0363 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 0.0478 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 1.7873 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 -0.9717 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 0.2401 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 -2.5909 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 0.8113 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 -0.8317 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 2.6943 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -2.1421 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 -1.2544 -3.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6030 1.8525 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0763 -0.5837 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -3.0276 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
5 16 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 21 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14aR)-2-pyridin-3-ylsulfonyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
4.2 InChl
InChI=1S/C18H20N4O4S/c23-18-12-21-8-9-22(27(24,25)15-4-3-7-19-10-15)11-14(21)13-26-17-6-2-1-5-16(17)20-18/h1-7,10,14H,8-9,11-13H2,(H,20,23)/t14-/m1/s1
4.3 InChlKey
LECYXQRHDLSHFG-CQSZACIVSA-N
4.4 Canonical SMILES
C1CN2CC(=O)NC3=CC=CC=C3OC[C@H]2CN1S(=O)(=O)C4=CN=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
