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
-4.6854 0.1497 0.0087 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 1.0696 0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 -2.1392 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 -0.4264 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 0.1916 -1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3272 -0.7444 0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 3.3674 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 4.3723 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 3.8072 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 1.9882 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 -2.3362 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 -1.0355 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -0.1991 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2394 -0.7475 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4320 -0.8891 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 -3.5210 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -2.6325 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -0.1709 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 -1.0482 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -0.1953 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 0.1052 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.7720 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 1.8059 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 3.7155 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 5.4008 -0.5040 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7151 4.0645 -1.7275 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5067 3.1171 -1.0078 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3311 4.4555 0.2139 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8369 1.9693 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 1.7249 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -3.3261 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 -3.7558 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 -4.4151 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 -2.8251 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -1.7986 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 -3.5071 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 0.0730 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 -1.4944 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 0.5610 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 -1.0075 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 2.0835 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3911 1.8286 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 2.4815 -0.0140 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
M ISO 4 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]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/i4D2,5D2
4.3 InChlKey
FULAPETWGIGNMT-CQOLUAMGSA-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
[2H]C1(C(C1([2H])[2H])COC2=C(C(OC2=O)(C)C)C3=CC=C(C=C3)S(=O)(=O)C)[2H]
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
