3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-4.8788 0.9073 -0.1075 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 -1.5634 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2707 1.1559 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 -1.9340 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 0.2873 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -0.2328 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -0.7146 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5681 -0.3458 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 -1.1354 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 1.1321 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -0.6729 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 0.6921 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 1.5946 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3019 -0.2060 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5937 0.5808 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -2.1101 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 2.5648 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 0.9621 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 0.8616 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 -1.0344 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 -0.9245 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 -2.2027 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 1.8714 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 2.6672 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2185 -0.8982 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3092 -0.7882 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7227 1.2686 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6319 1.1583 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4482 -0.1040 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -1.3174 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 -2.6708 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 -2.7945 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 3.1071 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 2.9313 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 2.7555 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 7 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
4.2 InChl
InChI=1S/C13H18O3S/c1-4-17-8-7-11(14)10-5-6-12(15-2)13(9-10)16-3/h5-6,9H,4,7-8H2,1-3H3
4.3 InChlKey
RFLHUHROONBXHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCSCCC(=O)C1=CC(=C(C=C1)OC)OC
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
