3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
4.5833 0.2210 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -1.3272 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 1.8938 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 0.0023 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 0.4004 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 1.0221 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 -3.5919 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -3.9196 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -4.3737 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 -2.1576 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 2.2254 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 0.9306 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 -0.0212 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0711 0.7588 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 0.5787 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 3.3283 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 2.7131 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 0.3683 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 0.9826 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 0.4286 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 0.2037 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 0.8180 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -1.4849 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -4.0906 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 -4.6695 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 -3.1356 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -3.8977 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 -5.4284 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -2.0985 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -1.8350 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 3.6598 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 4.1977 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 2.9933 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 1.9352 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 3.5692 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 3.0145 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 0.1880 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 1.2832 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 -0.1073 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 0.9916 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -2.1168 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9012 -1.6834 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4120 -1.6583 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 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
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
4.2 InChl
InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
4.3 InChlKey
FULAPETWGIGNMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)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
