3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-1.1569 -4.0373 0.1233 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 4.1996 -0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -0.1879 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 1.2586 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1951 0.8190 -0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 -3.0681 0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 1.4919 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 2.4765 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 2.0361 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 3.6515 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 3.2308 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 0.1522 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 -1.4959 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 -2.0018 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8406 -2.4876 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5832 -0.7725 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -1.2613 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -2.2251 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -3.3822 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -0.3550 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 0.3687 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 0.1639 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 -1.4457 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.7324 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 2.1741 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 1.4298 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 2.0638 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 2.8250 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 2.3476 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 1.3159 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2049 4.4422 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4365 3.3518 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 2.9266 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0083 3.7121 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 -0.5314 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -4.0522 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -0.1993 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 -2.1405 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2064 -0.8876 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 2.6846 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 2.9249 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 2.1223 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1071 0.6504 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
4.2 InChl
InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
4.3 InChlKey
BYTKNUOMWLJVNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C(=CS3)C4=CC5=C(C=C4)OCCO5
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
