3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
0.3095 3.3882 -2.1465 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 3.5928 0.8173 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 -1.3959 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 0.6249 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5420 -0.1963 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 1.2591 1.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -1.4391 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 -0.3563 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -2.3823 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -1.8022 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -0.4213 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -2.5871 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 -1.4286 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -1.6366 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 -1.5692 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 -2.6519 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 0.8647 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4852 -0.8891 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8232 -1.0970 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 -0.7232 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 1.5859 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 1.6057 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 2.7119 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9595 0.1639 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 2.0046 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 2.7744 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 -3.2531 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 -2.7271 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 -3.4353 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -1.5488 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -1.9224 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 -1.6274 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -3.5448 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -0.6186 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -0.9690 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 1.1300 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 2.0603 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 1.1589 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3951 2.3875 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9750 0.5650 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -0.7095 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 0.9606 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 2.3242 -3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 1.1533 -3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 1.6925 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 3.2228 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3805 2.8946 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 1.7094 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H22O4S2/c1-22-15-10-8-14(9-11-15)13-24-18-7-5-6-17(23-2)20(18)16(21)12-19(25-3)26-4/h5-12H,13H2,1-4H3
4.3 InChlKey
BXRUQSDKXVQGKN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)COC2=CC=CC(=C2C(=O)C=C(SC)SC)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
