3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-1.7228 0.2609 -1.3365 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4547 0.8691 0.5155 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6826 -2.9067 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 0.4497 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 2.8257 -2.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3389 -0.9767 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 -2.1146 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 -1.2119 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3143 -2.6046 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3819 -1.7406 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 0.1452 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 1.5736 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 1.7797 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 0.9084 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 1.2313 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 2.3986 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 1.4856 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 2.1076 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 2.5649 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 -0.9924 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 -0.7380 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 2.2835 2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 2.8167 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 -2.2801 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -1.7760 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6325 -3.3054 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -3.0534 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 -2.9135 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 -1.8762 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 -0.3068 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -1.9464 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 -1.8591 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 -3.5199 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4268 -2.0199 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3615 -0.9839 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 0.6902 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 3.2724 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5921 2.9905 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 2.5000 2.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 3.4301 3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 -2.5021 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -1.6038 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4588 -4.2983 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4767 -3.8490 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-morpholin-4-yl-6-thianthren-1-ylpyran-4-one
4.2 InChl
InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2
4.3 InChlKey
XRKYMMUGXMWDAO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4
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
