3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
1.0802 -1.6000 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 3.0661 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 0.6348 -1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 -2.4384 -0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5685 2.1868 0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2507 -0.9153 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7029 -0.3164 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 0.7419 0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3664 0.2166 0.3709 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7945 -0.3825 -0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1130 -1.2691 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 0.4542 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 2.1151 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 -0.5228 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 0.2494 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 0.1251 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -1.3004 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 1.3224 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2159 -1.0108 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5769 -0.0044 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 -1.4301 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 -1.2012 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 1.1322 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -0.7821 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3719 -0.1296 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 1.9574 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 -3.3070 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 2.4081 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 0.7894 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 0.6437 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 -0.2506 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -1.9411 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 -1.4663 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 -0.1880 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 1.4794 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 2.1627 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 2.4094 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9546 0.7322 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 -1.8059 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 3.0474 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0026 2.3069 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -1.8468 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 -2.0367 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3122 -1.4875 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9283 -1.2384 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0084 2.6202 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6473 2.3287 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2820 1.9572 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6822 -2.8565 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -3.5401 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6299 -4.2369 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 3.2760 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1385 1.5410 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7045 2.6179 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 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 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 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
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1
4.3 InChlKey
LNRXVGSOOWBFAI-VFCRVFHLSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC
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
