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
-0.2110 3.1636 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 -2.1682 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0589 -0.0181 1.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0013 -0.2384 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5882 -1.3834 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 1.0773 -0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7424 0.9258 -0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9167 2.5861 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 2.1257 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 0.3140 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2577 -0.3944 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 0.1635 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -0.6571 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -0.9425 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 -0.2122 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 1.1334 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -1.3395 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7662 -1.0820 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -0.4550 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2194 0.9941 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -1.5825 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 -0.1137 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3048 -1.1402 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 -2.0477 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 1.2915 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 0.7685 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 1.0736 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 2.9274 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 2.9577 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 1.9194 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 2.4881 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 0.7956 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 -0.6890 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 -0.4323 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -1.2271 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -1.6978 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 0.3200 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5194 1.9990 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -1.6856 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 1.7559 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 -2.1163 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4740 0.5242 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1875 -1.0453 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 -1.8591 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 -2.9905 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 -1.2444 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9325 1.3716 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7844 2.0407 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3925 1.4799 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 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
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
4.3 InChlKey
ROGUIJKVZZROIQ-HOTGVXAUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COCC2CC3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]2COC[C@@H]2CC3=CC(=C(C=C3)O)OC)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
