3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-4.1861 -1.4210 1.5107 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 0.3266 -0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 -1.8464 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 1.7915 -1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 3.0472 -0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 1.6273 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -0.3105 -0.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 1.6552 -0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -1.0297 -0.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2017 -0.9964 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1878 -1.7614 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -1.0098 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 1.1025 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 -0.3721 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 0.4104 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 -0.6465 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 -2.4086 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 1.0406 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 1.6200 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 -2.7657 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -0.5096 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 1.7607 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 0.6956 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 -1.5053 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 -2.0020 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 -0.4553 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -2.7849 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 -1.2562 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -3.1313 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3507 2.4513 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 -3.7514 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5701 -1.3311 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 2.6994 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1880 0.8065 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2342 3.1033 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
5 35 1 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 21 2 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-hydroxythieno[3,2-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2
4.3 InChlKey
MXQGCMQXTPTJJT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC=CC=C2O1)CN3C4=C(C(=O)N(C3=O)O)SC=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
