3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.7731 0.7352 -0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.0046 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 -0.3420 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 -0.7848 -0.9278 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0276 1.5932 0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -0.6074 -0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1090 -1.2430 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 -1.3761 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 0.9995 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 1.6017 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 -0.6248 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 0.5897 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5030 -1.1521 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 -0.4638 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 -1.0954 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 0.8144 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2914 0.8289 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 -0.4491 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 1.4607 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6133 1.5198 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -0.5674 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -1.4147 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -2.1878 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 -2.4220 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -1.3532 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 1.7703 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 2.5610 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -1.6182 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -0.1114 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9825 0.7940 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 -2.0926 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 1.3542 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0283 -0.9511 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 2.4599 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7251 2.1026 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7137 2.1941 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4361 0.7993 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 28 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(6S)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-4-methylbenzamide
4.2 InChl
InChI=1S/C15H17N3O2/c1-11-2-4-12(5-3-11)15(19)17-8-13-9-18-7-6-16-14(18)10-20-13/h2-7,13H,8-10H2,1H3,(H,17,19)/t13-/m0/s1
4.3 InChlKey
WROLCJZDLJMUDR-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)NC[C@H]2CN3C=CN=C3CO2
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
