3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-1.0980 1.4111 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -1.8143 0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 -0.4584 -1.1572 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2652 0.0822 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -0.6321 0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8829 0.0122 1.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3788 1.8174 -0.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9016 0.9898 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -0.6936 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 1.5351 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9944 -1.1834 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 -0.7556 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4811 -0.5899 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 0.2797 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 -1.6943 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -0.0329 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 2.8860 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 1.2417 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 1.2494 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 -0.1740 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -1.7141 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7144 1.9134 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 1.9700 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -2.2565 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -1.0705 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7849 -1.4551 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 0.2260 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 0.7595 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 -0.3393 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 1.0357 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,3S,8S)-2-oxa-7,9-diazatricyclo[5.3.1.03,8]undecan-9-yl]ethanone
4.2 InChl
InChI=1S/C10H16N2O2/c1-7(13)12-6-8-5-11-4-2-3-9(14-8)10(11)12/h8-10H,2-6H2,1H3/t8-,9+,10+/m1/s1
4.3 InChlKey
CGXUGFFFWCZWDQ-UTLUCORTSA-N
4.4 Canonical SMILES
CC(=O)N1C[C@H]2CN3[C@@H]1[C@@H](O2)CCC3
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
