3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.9746 -4.1479 0.6040 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 -1.9359 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 2.7586 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 0.8706 -0.2990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1779 -0.0576 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 -1.0279 -1.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0946 -0.2994 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 1.6402 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 1.8302 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 0.9693 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 -0.9110 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 1.6172 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 1.1168 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 -0.2650 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 0.9985 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 0.9819 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 -2.9636 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 1.5971 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2588 0.2511 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -3.0235 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 0.2780 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 0.5461 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -0.5971 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -1.5795 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 2.6770 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4096 2.2912 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 -1.8986 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1419 0.6544 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 2.6010 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 -0.7481 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 1.5016 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 -3.5255 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -2.5598 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 1.9191 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 0.8666 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 2.4608 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3225 -0.1571 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 0.9269 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 -0.5832 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -3.5915 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 -2.5495 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3595 -2.2559 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methylbut-2-enyl)-4-(methylsulfanylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C17H22O2S/c1-12(2)8-9-13-10-16(19-11-20-3)14-6-4-5-7-15(14)17(13)18/h4-8,13,16H,9-11H2,1-3H3
4.3 InChlKey
DSZNGOTWXBHXNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1CC(C2=CC=CC=C2C1=O)OCSC)C
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
