3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.2706 -1.0790 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 0.8588 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 0.8456 1.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5404 2.5391 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 -2.2436 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9725 0.1860 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 -2.3029 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 2.3415 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0062 0.0007 -0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -0.1444 -0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6270 -0.8561 0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5127 0.0315 0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0687 -1.7531 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 1.1490 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 0.0726 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 0.0747 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 0.0545 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6879 -1.1147 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 1.2981 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 1.3361 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 -1.0766 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 1.2173 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -1.1253 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6591 0.1487 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 -1.1432 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 1.1993 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 0.0190 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 3.1685 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -3.4520 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -3.4448 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 3.1945 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9833 -0.8485 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 -1.4495 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 0.9359 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -1.9781 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -2.7004 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 1.9028 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 1.5926 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 -2.0428 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0415 2.2270 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 0.2276 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 2.1407 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 -2.0210 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2252 1.1120 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6288 4.0954 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 3.4144 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 2.5246 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 -3.5126 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7090 -4.2784 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -3.5950 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2364 -0.8985 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 -4.2705 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2715 -3.7519 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 -3.2930 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 2.6703 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 3.5530 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 4.0558 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 29 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 30 1 0 0 0 0
8 26 1 0 0 0 0
8 31 1 0 0 0 0
9 27 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 16 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
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-hydroxy-3,5-dimethoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
4.2 InChl
InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m0/s1
4.3 InChlKey
ANCVHDRNDJRUOT-FBJOKTGGSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 刺五加 |
Manypr ickle Acanthopana x |
Acanthopanax senticosus [Syn. Eleutherococcus sent |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
7. 相关靶点
8. 相关疾病
