3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-2.1960 0.7255 0.4553 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3055 1.8600 -0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 -1.1608 -0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -0.1707 1.3366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -0.1728 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 0.4954 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8636 0.4561 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -1.6044 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 0.5974 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 -1.5575 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1883 0.5946 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -0.1534 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -0.2026 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 0.2933 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -0.1609 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -0.1197 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 1.4640 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 -2.2401 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 -2.0598 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 0.1227 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 1.6268 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 -2.1372 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -2.0522 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 0.1733 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 1.6247 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9454 -1.2030 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 -0.0987 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 2.2814 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 1.3238 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7310 -0.3317 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7904 0.2289 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 28 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 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 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 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl] ethanethioate
4.2 InChl
InChI=1S/C10H17NO2S/c1-8(12)14-7-10(13)6-11-4-2-9(10)3-5-11/h9,13H,2-7H2,1H3
4.3 InChlKey
XHADZQDUODCVBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)SCC1(CN2CCC1CC2)O
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
