3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-7.2192 -0.2866 0.2691 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5313 0.5192 -0.4598 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 -1.8142 -0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7658 -0.5897 1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9467 -0.5504 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -0.3756 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6706 3.1433 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 -0.1764 0.0118 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.6739 0.1226 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5937 -1.0232 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 1.3552 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6725 1.4154 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4158 0.9422 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 -1.3825 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 0.5666 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 -0.7995 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.5659 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 -1.1886 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.1547 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 -0.1892 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 -2.6227 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 1.9388 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6133 0.8982 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 1.1550 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9955 0.1490 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 -1.1176 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2047 -1.7930 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1492 -1.0170 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 0.3038 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 -1.8368 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3391 -1.4156 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 2.2904 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 1.2477 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1945 1.9793 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9012 1.8312 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 1.7932 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 1.2629 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -2.2406 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 -1.2660 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 2.6177 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 -3.1504 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 -3.1006 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 -2.7536 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 2.1945 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 -1.5524 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4003 -2.7960 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1729 -1.2785 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-9-methyl-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
4.2 InChl
InChI=1S/C20H19NO5S2/c1-12-19-13(9-21(11-25-19)14-4-6-28(23,24)10-14)7-16-18(22)17(26-20(12)16)8-15-3-2-5-27-15/h2-3,5,7-8,14H,4,6,9-11H2,1H3/b17-8-/t14-/m1/s1
4.3 InChlKey
MLTIPHXHMBTTKL-XPGOGFAUSA-N
4.4 Canonical SMILES
CC1=C2C(=CC3=C1O/C(=C\C4=CC=CS4)/C3=O)CN(CO2)[C@@H]5CCS(=O)(=O)C5
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
