3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.0001 0.3690 0.4763 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -0.6534 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 -0.6533 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 -2.7054 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -2.7055 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 0.0248 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 0.0249 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -1.0894 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -1.0893 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.9923 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 0.9433 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 0.1285 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2624 0.1289 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 0.9437 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 -1.5706 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -1.5706 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6685 1.9790 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 1.1642 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 1.1647 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6686 1.9794 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 2.0898 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3846 2.0897 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -1.3743 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8795 -1.9725 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 -1.9725 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 -1.3740 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -1.2154 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 0.8679 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -0.5856 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 -0.5849 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 0.8686 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 2.6999 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7387 1.2503 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 1.2513 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8262 2.7004 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 2.8965 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1001 2.8962 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 19 2 0 0 0 0
13 30 1 0 0 0 0
14 20 2 0 0 0 0
14 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dibenzyl 2-fluoropropanedioate
4.2 InChl
InChI=1S/C17H15FO4/c18-15(16(19)21-11-13-7-3-1-4-8-13)17(20)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2
4.3 InChlKey
FWNITJYYNOTRCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C(C(=O)OCC2=CC=CC=C2)F
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
