3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.2960 -1.4650 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -0.1432 -0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 0.6162 -1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -3.0628 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 -4.4162 0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 -2.7435 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 -1.2646 -1.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 3.0356 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 -2.3924 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7955 -3.3369 0.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0640 -1.0991 -0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0467 -2.6002 0.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2486 -0.4999 -0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2836 -3.4913 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 1.6291 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 -0.5147 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7551 2.9171 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 1.3542 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3858 0.1236 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 3.9380 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 3.2256 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 2.3750 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 3.6668 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 0.4091 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 0.4111 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 1.0086 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 1.0105 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 1.3092 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -2.1725 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -3.7654 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 -1.2845 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9249 -2.2540 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 -0.1572 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -3.8230 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 -4.3709 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 -3.8819 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -4.0461 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -1.9753 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 0.3634 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 4.9486 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 2.5896 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 4.2623 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2564 2.1652 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 4.4617 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8343 0.1828 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1352 0.1777 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5661 1.2418 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 1.2422 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0871 1.7754 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 3.4693 0.8215 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 11 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 10 1 0 0 0 0
5 37 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 16 2 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate
4.2 InChl
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
4.3 InChlKey
FWPNCAYVELBDRB-BFMVXSJESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2OC3=CC=CC=C3CO)CO)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC=C3CO)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 毛白杨 |
Chinese White Poplar |
Populus tomentosa |
| 天蓼木 |
Cochinchina Homalium |
Homalium cochinchinensis |
7. 相关靶点
8. 相关疾病
