3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
2.0216 -1.6326 1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 -1.5770 -1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 2.0375 -1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 1.8897 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 0.3093 -0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 3.2842 1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 -2.5788 1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1990 -1.9756 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 -2.9958 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 -2.0031 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -1.0784 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 -1.8431 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 0.3969 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -1.3842 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 1.1670 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -0.0185 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -2.1772 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 1.2527 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 1.7918 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 0.5542 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 -1.6045 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 1.9631 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 -0.2388 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 2.5024 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 2.5880 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 1.3707 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 -3.4667 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -2.5391 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3875 -0.9419 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -3.4151 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 -3.7800 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 -3.0359 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -1.4704 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -1.5795 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -1.1527 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 0.4863 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1303 0.8642 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 -2.0566 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 0.5976 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -3.2419 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 0.7852 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 1.7296 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 -2.2338 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 2.9836 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 2.2767 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -0.3884 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0697 3.6444 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 1.5255 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 0.2889 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 1.8091 -3.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 12 2 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15,21,23-25H,2-3,6-7,12H2,1H3/t15-/m0/s1
4.3 InChlKey
MSLIBNPPWWCGPY-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CCC(=O)C[C@H](CCC2=CC(=C(C=C2)O)O)O)O
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
