3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
5.7338 0.8157 -0.2712 S 0 0 2 0 0 0 0 0 0 0 0 0
-7.2510 1.5375 -0.1846 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 1.3119 1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 0.2046 -0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -0.0100 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -1.0161 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -0.6600 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 -0.3736 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 0.3324 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 -1.3897 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 -0.3744 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 -0.7273 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0399 -0.4155 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8653 0.7646 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 0.7426 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 0.5226 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -1.7848 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -1.5281 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 -1.1573 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -1.4427 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 0.3640 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 0.1780 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 1.1077 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 0.8409 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 -2.1157 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 -1.9481 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 -0.8628 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -1.1314 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2807 -1.5107 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 -0.2047 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0068 0.0908 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9327 -0.8924 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9837 -1.1659 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
4 12 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-isothiocyanato-8-[(S)-methylsulfinyl]octane
4.2 InChl
InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3/t14-/m0/s1
4.3 InChlKey
BCRXKWOQVFKZAG-AWEZNQCLSA-N
4.4 Canonical SMILES
C[S@](=O)CCCCCCCCN=C=S
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
