3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.0362 2.2016 0.1959 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 -2.0513 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 0.3457 0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 2.7429 -0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0504 -1.8605 1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 -1.4372 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -0.1486 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 1.0525 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 1.1239 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -0.0869 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -1.1972 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 0.5011 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 1.5487 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 1.2294 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 -1.0252 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 0.1765 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 -0.2483 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 -1.2243 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4570 -3.2520 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 1.6090 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 -0.9076 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -2.1104 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 1.0285 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 -0.2015 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 2.1885 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 0.4736 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8721 -0.8118 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 -3.9583 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -3.0905 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 -3.7158 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 2.4218 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 1.7969 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 1.5676 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -2.4969 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 13 2 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
4.2 InChl
InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)
4.3 InChlKey
APCLRHPWFCQIMG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C=C(S2)C(=O)CCC(=O)O)OC
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
