3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
0.4798 -0.7263 1.6943 S 0 0 1 0 0 0 0 0 0 0 0 0
-0.5051 -0.3854 0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4625 -2.2132 1.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 -0.3324 -0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8480 -0.0921 0.8481 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5334 0.6741 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 2.3664 0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9307 1.3560 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 2.1152 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 -1.7628 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 3.7974 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -2.7697 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 -1.9906 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 -0.3659 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -1.4035 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 0.9500 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -1.1252 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 1.2283 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 0.1907 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.4889 -1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8216 -0.1677 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -0.7333 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 0.5725 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 0.5001 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 2.2463 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 1.5367 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9294 1.5300 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 2.7975 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 2.3340 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 -1.9387 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 3.9849 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 4.5197 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 3.9901 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 -3.7865 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 -2.7846 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 -2.5653 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -1.4565 -2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 -3.0521 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 -1.6842 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -2.4376 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 1.7704 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -1.9422 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 2.2575 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2233 0.4616 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 1.4777 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -0.2386 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate
4.2 InChl
InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14?,16?,17-,20?/m0/s1
4.3 InChlKey
NQICGNSARVCSGJ-UPSPKRPTSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OS(=O)C2=CC=C(C=C2)C)C(C)C
4.5 lsomeric SMILES
CC1CCC([C@H](C1)OS(=O)C2=CC=C(C=C2)C)C(C)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
