3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-6.4401 1.5082 -0.2265 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2088 1.4435 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -2.6530 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -0.7050 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5574 -0.5243 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 -1.4271 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 -1.2145 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 0.5440 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 -1.3025 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 0.8085 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -1.1962 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 0.6399 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -0.6116 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 0.7979 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 1.2234 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -0.6231 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 1.4696 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -0.5351 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7914 1.6597 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3302 0.6978 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 -2.3008 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 1.0158 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -2.2836 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 1.3656 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -2.2349 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 0.4647 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 2.2032 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 -1.1001 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 2.5066 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 -1.1159 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 2.1498 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9654 0.6772 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6909 2.2659 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5568 -0.1477 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1980 0.3883 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1973 1.3658 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 6 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 13 1 0 0 0 0
7 13 2 3 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 16 2 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 18 2 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O2S/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3
4.3 InChlKey
MYUPRWVGCQUDEX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)SC
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
