3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-7.4638 -0.3548 0.1139 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 0.2664 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0086 -1.9952 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 -0.7017 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 -0.1233 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7636 -0.0812 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -0.7938 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 0.8191 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -1.3378 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5581 0.4629 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 -1.6942 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1393 -0.2892 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 0.5731 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 -1.1659 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4235 0.2480 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2184 1.1106 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 0.9479 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -0.2974 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 -0.7861 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 0.2090 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7493 1.5545 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0311 2.1759 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0517 1.2533 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 -1.6096 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 -0.9684 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 1.7974 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -2.0883 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 1.1889 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 -2.6778 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -0.8305 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 0.7081 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 -2.2337 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0030 0.1221 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6384 1.6562 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 0.7697 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9627 1.3666 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 2.1206 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1964 3.2452 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1146 1.4467 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-phenylmethoxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C20H16O2S/c21-19(20-7-4-14-23-20)13-10-16-8-11-18(12-9-16)22-15-17-5-2-1-3-6-17/h1-14H,15H2/b13-10+
4.3 InChlKey
MKSMRBDQELHEBO-JLHYYAGUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC(=O)C3=CC=CS3
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/C(=O)C3=CC=CS3
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
