3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.5828 0.8221 -0.4400 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 3.1785 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 0.9614 -1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 1.1965 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 2.7334 -0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 1.5854 -0.0938 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5293 1.1967 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 0.9350 0.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1813 1.8292 1.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9123 1.2130 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 1.6940 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 2.4085 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 3.3247 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0902 0.2001 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1474 -0.8672 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -0.7748 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -1.4220 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 -1.6441 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 -0.5116 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -1.9440 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 -2.7538 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -2.9758 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 -1.4176 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 -2.8501 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -3.5307 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 -2.5869 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -0.1112 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 1.5416 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 2.0787 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 0.3734 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 0.7983 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 2.5714 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 4.3593 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 3.1608 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6702 0.7073 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 -0.3246 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -0.8392 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 -1.2420 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 0.3929 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -2.1644 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -3.1863 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9061 -3.5817 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 -1.2132 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -3.7609 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -4.5677 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 -3.2926 1.2661 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 6 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
5 12 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 2 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 2 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7aS)-6-(benzenesulfonyl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
4.2 InChl
InChI=1S/C19H20N2O4S/c22-19-14-25-18-13-20(26(23,24)16-9-5-2-6-10-16)12-17(18)21(19)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18+/m1/s1
4.3 InChlKey
PFVXXPZEJYFAEZ-MSOLQXFVSA-N
4.4 Canonical SMILES
C1[C@@H]2[C@H](CN1S(=O)(=O)C3=CC=CC=C3)OCC(=O)N2CC4=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
