3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-2.1403 2.4010 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 3.1461 1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 1.9701 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 -1.5316 0.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0501 -3.2714 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 -0.1447 -1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 -4.1693 -1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 1.7039 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9846 1.9180 0.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7637 2.5325 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 2.0961 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 0.7678 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 2.0787 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 1.4944 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 -0.5516 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 0.2488 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 2.1964 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -1.3074 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 -0.9886 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -0.3076 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 -2.5280 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 1.6402 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -2.2092 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1897 0.3881 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -2.9789 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -1.5595 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -3.0345 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 0.6829 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 3.5963 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 2.1542 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 1.7501 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 3.1865 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 0.9431 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 0.7225 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 3.2297 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -0.2883 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 3.1731 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -0.9805 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 -0.4179 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 2.1932 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 -2.5578 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7207 0.4766 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 -4.5920 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -1.1242 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -1.0210 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 -2.6027 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -3.5225 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 -1.9640 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -3.4652 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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 36 1 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m1/s1
4.3 InChlKey
ZITBJWXLODLDRH-JLTOFOAXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)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
