3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.0972 2.6968 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 2.2074 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 0.1950 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 0.6360 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4993 -1.6721 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9742 -1.1887 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 0.4278 -0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9220 0.4788 0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9898 1.8252 0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2179 1.8939 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 -0.6817 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -0.5799 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -0.9424 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -0.7390 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -0.2469 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 -1.8801 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 0.0294 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 -1.6554 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 3.5066 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 -0.4892 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 -0.1186 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -2.1221 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6746 -1.8033 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -1.4267 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7054 -1.0350 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 1.1354 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0676 1.5487 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 0.3226 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1430 0.4087 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 1.8656 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 1.9657 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 2.3043 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.6165 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -0.4553 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1900 -1.5529 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 -0.3564 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 0.4618 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -2.4267 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 0.7232 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 -2.2581 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 3.5529 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 4.2653 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 3.7160 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 -2.8549 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 -2.5205 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -2.3492 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9727 -1.8647 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 1.5875 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 0.6455 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 1.9493 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9822 2.0655 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 1.0265 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 2.3171 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 24 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 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 22 2 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 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 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 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
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3S,4S,5S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methoxyoxolan-3-yl]methyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C21H26O6/c1-24-19-10-13(4-6-17(19)22)8-15-12-27-21(26-3)16(15)9-14-5-7-18(23)20(11-14)25-2/h4-7,10-11,15-16,21-23H,8-9,12H2,1-3H3/t15-,16+,21+/m1/s1
4.3 InChlKey
ORNYSHCOXNAFIY-XFQAVAEZSA-N
4.4 Canonical SMILES
COC1C(C(CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
CO[C@@H]1[C@H]([C@@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=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
