3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
5.8273 -1.2587 0.2874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 1.2319 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 0.2940 -0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 0.6787 0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 -0.9291 -0.6638 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -0.6852 0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0229 -1.4752 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.8109 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0456 1.6063 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 1.5671 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 -1.4186 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 0.1352 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 -0.5110 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 0.8115 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -1.1786 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 1.5464 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 -0.4695 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 0.8659 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 -0.6481 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 -1.6498 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -2.4635 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 -0.4685 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -1.5661 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 2.2480 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 2.0902 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 1.3379 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 2.5812 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 0.6674 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 -0.8977 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2573 -2.4330 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -1.4980 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2528 -2.2138 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 2.5787 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 1.3993 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
4.2 InChl
InChI=1S/C13H16ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-3,8-9,15H,4-7H2,1H3/t9-/m1/s1
4.3 InChlKey
RADJSLVGESASMK-SECBINFHSA-N
4.4 Canonical SMILES
CC1CCN(CCN1)C2=NC3=C(O2)C=CC(=C3)Cl
4.5 lsomeric SMILES
C[C@@H]1CCN(CCN1)C2=NC3=C(O2)C=CC(=C3)Cl
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
