3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
5.8384 -0.7292 -0.3689 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -1.5501 1.0479 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 2.6220 1.1838 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 -0.0197 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1043 -1.2142 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8161 1.3383 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 -0.1919 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -2.0073 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 1.5851 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0174 -0.8799 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 0.3357 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -2.8563 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 3.6248 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -2.9901 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 2.9463 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 -1.0402 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 0.1753 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -0.5126 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -3.6762 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 5.0403 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -0.0011 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -1.9314 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 0.8791 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5677 -1.2993 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 0.8610 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -3.7541 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 3.4001 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 -1.5793 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 0.5890 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -4.4691 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -4.1546 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -3.0636 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 5.5790 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 5.5518 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 5.1189 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 17 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-bromophenyl)-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
4.2 InChl
InChI=1S/C17H15BrS2/c1-11-3-9-15(19-11)17(16-10-4-12(2)20-16)13-5-7-14(18)8-6-13/h3-10,17H,1-2H3
4.3 InChlKey
DFFHVASRWBIQPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(S1)C(C2=CC=C(C=C2)Br)C3=CC=C(S3)C
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
