3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.4216 -0.0944 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -2.7120 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 -0.8686 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 1.5476 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3491 1.8614 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 -1.8771 -1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8953 0.2785 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -2.6856 1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 2.9017 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 -1.3483 1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7286 0.1997 -2.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 -0.0735 -0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0506 -1.6605 -0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9347 -0.4902 0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5770 -1.2405 -0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6420 0.7477 -0.7974 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1438 1.0495 -0.8574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6994 -2.3452 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 1.8772 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -2.1126 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 1.2393 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 2.8592 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 -1.5747 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 1.5835 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 3.2033 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 2.5657 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 -0.9323 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 -1.7126 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 -1.2080 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -0.4275 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 -0.5654 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 0.7107 3.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 -0.3040 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 1.6080 -2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3940 -2.0412 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 -0.2736 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 -1.0079 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0200 0.5751 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 1.8314 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -2.5599 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -3.2821 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 -2.3966 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4403 -1.0563 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1415 2.6332 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 3.3826 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 1.0858 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 3.9713 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 -0.8057 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -2.2108 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -0.1675 3.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 1.4029 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 1.1876 3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 2.3494 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 0.3002 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2441 0.6486 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -0.2152 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7719 -0.5545 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0760 2.1227 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 1.8326 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 1.9669 -3.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 32 1 0 0 0 0
8 20 2 0 0 0 0
9 26 1 0 0 0 0
9 53 1 0 0 0 0
10 29 1 0 0 0 0
10 33 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C22H26O12/c1-29-13-8-11(23)4-5-12(13)33-22-20(27)19(26)18(25)16(34-22)9-32-21(28)10-6-14(30-2)17(24)15(7-10)31-3/h4-8,16,18-20,22-27H,9H2,1-3H3/t16-,18-,19+,20-,22?/m1/s1
4.3 InChlKey
ZPJXHZWSVVTKED-GWNCWCLRSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)OC)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C=C(C=C3)O)OC)O)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
7. 相关靶点
8. 相关疾病
