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
-0.9504 -1.0275 0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 -0.6416 -1.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 -4.7513 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -4.0675 2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 -3.4199 -1.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3017 -0.0793 3.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 1.4620 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8035 1.4780 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 1.8758 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 2.8269 0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 -0.7085 -2.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 1.9850 2.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 -3.8125 0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1998 -3.1297 1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3170 -2.7954 -0.9543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5097 -1.9370 1.6795 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9171 -1.6065 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4160 -1.1693 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 0.5020 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 1.7496 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 0.4107 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 1.8664 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 2.9057 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 1.5668 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 2.8143 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 1.5156 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 1.0698 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5331 1.7501 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 -0.0302 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 1.3305 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 -0.4499 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 0.2306 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 4.1061 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 -1.8198 -2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 -4.3956 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -2.8040 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -2.4529 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 -2.2643 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -1.9419 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 -0.7650 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 -1.8018 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -4.2604 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 -4.3519 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -3.7312 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 0.4030 3.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 -0.5555 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 1.2377 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 2.9006 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 3.8849 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 3.7185 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0546 0.5420 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7662 -1.2945 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 -0.1065 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 4.1446 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 4.3401 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 4.8562 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5094 1.5540 3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 -2.2393 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -2.6128 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8050 -1.5105 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 51 1 0 0 0 0
9 26 2 0 0 0 0
10 28 1 0 0 0 0
10 33 1 0 0 0 0
11 29 1 0 0 0 0
11 34 1 0 0 0 0
12 30 1 0 0 0 0
12 57 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 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 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 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 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
[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate
4.2 InChl
InChI=1S/C22H26O12/c1-30-13-6-5-12(25)20(31-2)16(13)21(29)32-9-10-3-4-11(24)7-14(10)33-22-19(28)18(27)17(26)15(8-23)34-22/h3-7,15,17-19,22-28H,8-9H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1
4.3 InChlKey
DSPUSYGYNSWPGB-DRASZATQSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C(=C(C=C1)O)OC)C(=O)OCC2=C(C=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
