3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
2.3192 0.0414 0.1312 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 1.3875 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3191 -0.8994 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 -0.6972 -1.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -0.2266 0.5908 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1357 0.9052 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -0.1404 -0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0849 -1.1847 -0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3437 -0.9954 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -1.0408 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -0.9712 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9842 0.1379 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 1.9031 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 1.7806 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 0.2634 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 -2.2236 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -0.4929 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 -2.0207 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -2.0141 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -0.5878 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 -1.9813 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 -0.4933 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 1.1421 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2119 -0.5904 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 -1.4349 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 2.5685 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 2.5247 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 1.4324 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 1.2495 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 2.4326 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 2.4380 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 12 1 0 0 0 0
4 8 1 0 0 0 0
4 25 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 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 26 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
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
(1S,5R,7R)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
4.2 InChl
InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/m1/s1
4.3 InChlKey
DPJYJNYYDJOJNO-NQMVMOMDSA-N
4.4 Canonical SMILES
CC1(C2CCC13CS(=O)(=O)NC3C2)C
4.5 lsomeric SMILES
CC1([C@@H]2CC[C@]13CS(=O)(=O)N[C@@H]3C2)C
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
