3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
4.5797 -2.0677 0.4315 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1813 -1.4834 -0.1987 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 -0.9785 -0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9398 -2.3971 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.5862 1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 3.3752 0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 2.5769 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -1.0178 -0.7618 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 1.7315 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 3.0368 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 1.8353 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 0.9569 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6739 -0.3741 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 1.6002 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 0.8788 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 -1.1106 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -0.4445 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 1.1544 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -0.0027 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 -0.3856 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 2.3785 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 -3.5230 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0948 0.2963 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6534 -1.4385 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -0.0744 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9976 -1.8094 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 -1.1273 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 1.6771 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6113 3.8309 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3024 3.3846 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 1.4082 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9301 1.8219 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 2.6329 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -2.1319 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -1.3566 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0733 -4.3489 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 -3.3790 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5819 -3.7486 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 1.1148 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 -1.9797 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1342 0.4553 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3497 -2.6286 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 4.2005 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
6 21 1 0 0 0 0
6 43 1 0 0 0 0
7 21 2 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylic acid
4.2 InChl
InChI=1S/C19H16FNO5S/c1-27(24,25)21-15-9-16-14(8-13(15)10-2-3-10)17(19(22)23)18(26-16)11-4-6-12(20)7-5-11/h4-10,21H,2-3H2,1H3,(H,22,23)
4.3 InChlKey
JFVKDAWQJYGJPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC1=C(C=C2C(=C1)OC(=C2C(=O)O)C3=CC=C(C=C3)F)C4CC4
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
