3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-2.0994 1.8723 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -0.7632 0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 0.6142 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 -0.3916 -0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -0.9954 0.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 0.4580 -0.8089 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 0.9740 -0.1485 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3807 -0.4278 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 1.4792 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 0.1746 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 1.6080 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 -1.9859 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 1.0960 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -1.7327 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 0.2109 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 -1.5529 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -0.6376 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0379 0.9782 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 -1.1920 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -0.4769 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 1.5418 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 2.5045 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 1.8807 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 2.2440 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 0.5820 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -2.8946 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 1.1405 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 2.1106 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -2.4475 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4370 -1.4025 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 -2.5161 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3461 -0.7119 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 10 2 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 15 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(6S)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]-N-(1H-imidazol-2-ylmethyl)methanamine
4.2 InChl
InChI=1S/C11H15N5O/c1-2-14-10(13-1)6-12-5-9-7-16-4-3-15-11(16)8-17-9/h1-4,9,12H,5-8H2,(H,13,14)/t9-/m0/s1
4.3 InChlKey
SBIVGPTWQCLSMJ-VIFPVBQESA-N
4.4 Canonical SMILES
C1[C@@H](OCC2=NC=CN21)CNCC3=NC=CN3
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
