3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-8.9773 -1.3531 -0.7757 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 -1.1338 -1.7617 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4391 -2.8723 -0.4570 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 1.9222 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8612 0.6359 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5111 -3.4823 1.5992 O 0 5 0 0 0 0 0 0 0 0 0 0
6.4021 -3.9274 -0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1945 -0.8078 0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 0.2730 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 -1.4000 -1.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2726 -3.1158 0.4130 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1776 0.7485 1.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 2.3395 -0.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8909 1.6021 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 2.0407 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2415 -0.1372 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -0.7751 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 2.5779 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8620 -1.8007 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 2.1033 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 2.5410 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 1.2150 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 1.1961 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 2.0835 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 0.6793 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 1.5534 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -0.6946 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7030 1.0536 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 -1.1945 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 -0.3204 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6471 -1.5498 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 3.4225 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 1.4896 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 2.1123 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 2.4626 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 2.4885 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7645 -0.7065 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 2.3869 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 3.6635 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 3.2363 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 0.8348 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 2.4194 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 2.6274 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -1.3916 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5414 1.7390 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 -2.2673 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
(6S)-2-nitro-6-[[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
4.2 InChl
InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1
4.3 InChlKey
ZXSGSFMORAILEY-HNNXBMFYSA-N
4.4 Canonical SMILES
C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CN=C(C=C3)C4=CC=C(C=C4)OC(F)(F)F
4.5 lsomeric SMILES
C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CN=C(C=C3)C4=CC=C(C=C4)OC(F)(F)F
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
