3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
3.8533 -0.9418 0.1559 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 0.3341 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6697 -0.0864 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6871 -2.0923 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 0.4662 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 0.5129 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 0.3774 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 -0.4780 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 1.1965 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7885 -0.3085 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 -0.3701 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 1.1522 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 -0.3529 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 1.5981 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3400 -0.1214 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1604 1.2308 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -1.2572 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5254 0.6172 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 -1.1572 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8974 0.7173 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5242 -0.1700 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 -0.8668 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 -1.5307 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 -0.1414 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 1.8040 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -0.8783 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0206 1.7226 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -0.9757 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 2.6107 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9672 1.9349 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8369 -2.0293 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 1.3160 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2669 -1.8475 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4778 1.4863 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5925 -0.0918 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 -0.6192 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 22 1 0 0 0 0
3 36 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 14 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-phenylmethoxyphenyl)thiophene-2-carboxylic acid
4.2 InChl
InChI=1S/C18H14O3S/c19-18(20)17-11-10-16(22-17)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,19,20)
4.3 InChlKey
BRNQGIMGJSDTMI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CC=C(S3)C(=O)O
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
