3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
8.0290 -1.2131 -0.9112 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -3.1729 0.8987 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7386 -3.3761 0.1525 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 2.6059 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 0.3679 -2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 -1.9156 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 1.4707 -0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 -0.0293 -0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3296 0.6550 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 2.2066 1.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9848 1.5175 -0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8994 1.6663 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 2.1641 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 1.7138 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 2.6815 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 0.8993 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1988 0.9443 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7270 0.1978 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 0.2499 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0688 -0.9056 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0648 0.0940 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1397 0.1733 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7443 -1.1134 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 -2.1129 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0860 -2.2168 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -0.8417 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 1.1156 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0116 -0.9144 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 0.0277 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3742 1.0427 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9698 -1.1573 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0973 1.0335 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2570 -0.7097 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -1.6486 2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4622 -1.4996 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 3.2466 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 1.7268 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 2.2669 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 0.6343 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 1.1423 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 2.7841 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 1.3311 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 2.7555 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 2.7532 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 3.6335 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3973 -0.3216 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -0.8712 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5911 0.9364 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 -1.5806 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 1.9097 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 1.7833 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5837 -2.1662 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7909 2.0618 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -1.5632 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 -0.7331 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 -2.4873 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2167 -2.5469 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1531 -1.4698 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9786 -1.0981 1.3582 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 25 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 16 2 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 29 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 35 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,7E,9aS)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
4.2 InChl
InChI=1S/C26H24F3N3O3/c1-15-11-31(14-30-15)22-6-3-16(8-24(22)34-2)7-17-4-5-19-12-35-13-23(32(19)26(17)33)18-9-20(27)25(29)21(28)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3/b17-7+/t19-,23-/m0/s1
4.3 InChlKey
VHNYOQKVZQVBLC-RTCGXNAVSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCC4COCC(N4C3=O)C5=CC(=C(C(=C5)F)F)F)OC
4.5 lsomeric SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CC[C@H]4COC[C@H](N4C3=O)C5=CC(=C(C(=C5)F)F)F)OC
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
