3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-4.2405 3.6076 0.9276 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 2.9175 0.5241 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -1.7305 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -2.4920 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -3.7075 1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -1.0111 -0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 -2.3669 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0528 -0.5926 -1.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2954 -1.2229 -0.7570 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1683 -2.8778 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -3.0714 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 -2.3657 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 0.5375 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -0.1127 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2388 0.6648 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 1.0181 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 1.4475 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -0.2200 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0257 1.7018 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 2.0416 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 2.4847 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 0.8037 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4847 2.6119 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 1.9344 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6044 -0.1996 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -1.3018 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 -3.2487 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -3.6606 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -2.8992 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -4.1505 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -1.8595 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8316 -1.8704 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1553 -3.6861 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6797 -0.0255 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7171 1.1143 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 1.3887 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -1.0839 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 1.8026 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 2.9223 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 3.1955 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 0.7220 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
4.2 InChl
InChI=1S/C18H17F2NO3/c19-14-5-1-12(2-6-14)16-21-17(13-3-7-15(20)8-4-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2/t16-,17+,18?
4.3 InChlKey
AEZQGSQEXPUADE-JWTNVVGKSA-N
4.4 Canonical SMILES
C1C2(COC(N2C(O1)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CO
4.5 lsomeric SMILES
C1C2(CO[C@H](N2[C@H](O1)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CO
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
