3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
1.0901 -1.1279 0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 -1.0576 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8286 -1.7541 -0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 -4.7092 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -4.5837 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 0.1842 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -2.1079 -0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 1.3178 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 2.0672 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0603 -0.2303 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 3.2099 -3.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 2.4049 2.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 1.2129 2.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 -2.2999 -0.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1467 -3.5510 0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6106 -3.5300 -0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2711 -2.1936 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4100 -1.0162 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0168 -2.2409 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -0.9341 0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3771 0.5361 0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8568 0.7412 0.3567 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7265 -0.2653 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1869 -1.6777 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 1.3567 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 2.2126 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 1.6916 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 2.8826 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 3.4035 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 3.7384 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 1.8818 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 2.2897 -4.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 2.1483 4.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -2.2716 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 -3.6223 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 -3.7515 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -2.1259 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 -0.9987 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0061 -2.2121 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 -3.1159 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 -1.2461 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 0.9094 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 0.6790 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7566 -0.0007 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 -2.3798 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2803 -2.0202 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -4.6486 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -4.4057 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 -2.1655 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 0.9838 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0848 2.1468 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5816 -0.8711 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 1.0099 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 4.0983 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 4.6687 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6623 2.7055 -5.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 1.3217 -4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 2.1926 -4.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 2.6258 4.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 2.5767 4.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 1.0717 4.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 17 1 0 0 0 0
7 49 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 22 1 0 0 0 0
9 51 1 0 0 0 0
10 23 1 0 0 0 0
10 52 1 0 0 0 0
11 28 1 0 0 0 0
11 32 1 0 0 0 0
12 31 1 0 0 0 0
12 33 1 0 0 0 0
13 31 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1
4.3 InChlKey
DZRVGBRAMLSZDQ-HSMQXHTESA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)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
