3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
5.1438 0.1477 0.2451 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 -0.3667 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 -0.2688 0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2196 0.5861 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2356 -1.7865 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 0.2268 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 0.2702 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7295 1.0690 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -2.2071 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1126 0.6997 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 0.0160 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 0.9822 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7028 -0.5236 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 1.1551 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -0.1377 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 0.5018 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 1.6433 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -2.3144 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -2.1510 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 0.3479 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -0.8258 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 0.1137 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 1.3484 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 2.1289 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 0.9544 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -1.7467 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 -3.2931 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -1.9506 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8736 1.3320 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 -0.3443 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1749 0.8359 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.5439 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 -1.2754 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 1.8251 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-ethylhexoxy)thiophene
4.2 InChl
InChI=1S/C12H20OS/c1-3-5-6-11(4-2)9-13-12-7-8-14-10-12/h7-8,10-11H,3-6,9H2,1-2H3
4.3 InChlKey
VYKRLIYPHRWOEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC1=CSC=C1
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
