3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-5.7115 -1.1724 0.8864 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 -0.0917 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 0.6387 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 3.2493 0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 2.0267 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 0.6573 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 2.2109 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 0.8218 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 0.1603 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0711 1.0829 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 2.9567 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 2.4669 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 0.4952 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -0.6517 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 -0.8723 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 -0.6853 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 -1.5142 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -1.9131 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4232 -1.3939 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 -2.6036 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -3.0656 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -2.8029 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 -0.9083 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 4.0196 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 3.1655 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 1.2965 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -0.8733 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -1.3982 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 0.0607 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 -1.9078 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4823 -0.5914 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -1.1818 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6994 -2.3286 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6259 -2.4240 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9293 -2.6901 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 -3.5722 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -4.0372 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4540 -3.4903 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
8 13 2 3 0 0 0
9 10 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-methylbut-2-enoxy)-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
4.2 InChl
InChI=1S/C18H16O3S/c1-12(2)7-8-20-13-5-6-15-16(10-13)21-17(18(15)19)11-14-4-3-9-22-14/h3-7,9-11H,8H2,1-2H3
4.3 InChlKey
CWTMRWZGEDMWAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CS3)O2)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
