3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
3.1752 -1.0480 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8431 -3.7862 -1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0280 -2.0563 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 1.1627 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 0.7631 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 -2.9067 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 -4.0644 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -4.7799 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 1.9410 0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 5.5578 -0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1590 -2.8384 -1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3013 -4.6821 -0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 5.8930 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9492 0.3172 -0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 -2.7024 -0.3311 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7004 -1.5934 -0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2869 -2.1882 -0.3327 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4459 -0.3164 0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9623 0.0519 0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3106 -3.2429 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 2.0280 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 -2.9308 0.7485 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3343 -3.2865 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -3.7683 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 -2.4699 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 1.5671 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0537 3.3705 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7572 -1.8134 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4221 2.4522 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 3.7928 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 4.2582 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 -3.4644 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 4.7045 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 2.7955 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 4.1051 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 2.1438 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 2.1518 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 1.5215 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2493 1.5377 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9517 0.9075 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 0.9156 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 -3.0850 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6451 -1.3976 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -1.8995 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8155 -0.4268 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6487 0.3377 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -3.2822 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 -4.2310 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 -3.4604 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1141 -2.2231 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 0.8805 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 -4.0997 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 -2.4228 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -2.2693 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 -1.5421 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2176 0.5289 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 -2.1350 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -0.9139 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -1.5459 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 3.7234 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -4.8032 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 4.7565 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 6.0765 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6272 -3.4781 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 2.6271 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 1.5068 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8480 1.5460 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3115 0.4251 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1167 -0.0655 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 49 1 0 0 0 0
3 16 1 0 0 0 0
3 50 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 22 1 0 0 0 0
7 61 1 0 0 0 0
8 24 2 0 0 0 0
9 29 1 0 0 0 0
9 34 1 0 0 0 0
10 31 1 0 0 0 0
10 63 1 0 0 0 0
11 32 1 0 0 0 0
11 64 1 0 0 0 0
12 32 2 0 0 0 0
13 33 2 0 0 0 0
14 41 1 0 0 0 0
14 69 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 32 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 60 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
39 67 1 0 0 0 0
40 41 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
4.2 InChl
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19-,23-,24+,25-,26-,27?/m1/s1
4.3 InChlKey
WWGLAVUKYJELNJ-KJTOLNCNSA-N
4.4 Canonical SMILES
CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)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
