3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.4353 1.8490 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 1.3614 -1.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3646 -2.0609 0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 1.1332 0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6982 0.9105 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 0.1250 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 1.9779 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 1.2402 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 0.0151 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 1.8424 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 -0.8882 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 0.4040 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -0.0055 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 -0.6078 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 1.2195 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 -1.6227 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2691 -0.3303 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 -1.3436 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4479 -0.6555 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6839 -1.9678 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0387 -2.5959 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 0.1666 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 2.9406 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 2.2010 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 1.4819 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 -0.4590 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 2.7965 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 -1.1444 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 1.1929 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 -1.5494 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 1.7035 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 -2.4131 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1851 -0.1026 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 -0.0136 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8729 -2.6558 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2768 -3.0519 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8223 -1.8694 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0563 -3.3785 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 -1.7346 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 5 2 0 0 0 0
3 18 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 15 2 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(4-hydroxyphenyl)-2-[4-[(E)-prop-1-enyl]phenoxy]propan-1-one
4.2 InChl
InChI=1S/C18H18O3/c1-3-4-14-5-11-17(12-6-14)21-13(2)18(20)15-7-9-16(19)10-8-15/h3-13,19H,1-2H3/b4-3+/t13-/m0/s1
4.3 InChlKey
KHCGTBDEZIKXLU-OOPCZODUSA-N
4.4 Canonical SMILES
C/C=C/C1=CC=C(C=C1)O[C@@H](C)C(=O)C2=CC=C(C=C2)O
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
