3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.6829 -0.2000 -2.7370 I 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 -1.5603 3.1430 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 1.5152 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -2.0975 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 -0.8543 0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 -0.7381 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4120 0.2560 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0517 0.1928 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 -1.4625 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 1.5009 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 2.2756 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 -2.5255 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 -0.9869 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 2.1150 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 3.6341 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 -0.9517 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6354 -3.2504 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 3.4805 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 4.2243 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -1.2060 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -0.6668 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 -0.6340 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.1734 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -0.8873 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -0.2391 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -1.4735 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 -0.7254 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -1.9326 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 -2.0578 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 -3.2555 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 1.5888 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 4.2043 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1424 -2.5519 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 -3.7567 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3623 -4.0046 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 3.9679 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 5.2820 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 -1.4266 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 -0.4724 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 -0.6407 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 13 2 0 0 0 0
5 24 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
4.2 InChl
InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3
4.3 InChlKey
PNFMEGSMKIHDFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I
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
