3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
2.3351 1.0292 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -0.7906 -0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -1.3027 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 1.2811 1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0223 -2.5443 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1489 3.6256 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -2.8625 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 1.5327 -1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9832 -0.1094 1.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 -0.6891 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6458 0.8257 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3161 -1.1923 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3071 1.5363 0.6628 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0583 -0.3541 -0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4215 3.0390 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -0.6672 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 -1.7131 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 0.5038 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -1.5870 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 0.6299 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -0.4155 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 -0.2841 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 -3.9010 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 1.5305 -2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 0.5932 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5722 0.6418 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4853 1.6443 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -0.9848 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 1.0667 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -1.1930 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 1.3814 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 -0.5017 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 3.2609 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 3.5049 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4150 -0.9528 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2207 1.0780 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 -2.5638 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 3.2003 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -2.4092 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 1.5658 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5955 -0.9657 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -4.7447 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -4.2348 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 -3.5598 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 0.6311 -3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 2.4066 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 1.5929 -3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9209 1.2782 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9175 2.4777 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1681 2.0530 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0556 1.1516 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 11 1 0 0 0 0
4 36 1 0 0 0 0
5 12 1 0 0 0 0
5 37 1 0 0 0 0
6 15 1 0 0 0 0
6 38 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 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
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
4.2 InChl
InChI=1S/C18H24O9/c1-9(20)4-5-10-6-11(24-2)17(12(7-10)25-3)27-18-16(23)15(22)14(21)13(8-19)26-18/h4-7,13-16,18-19,21-23H,8H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1
4.3 InChlKey
NJIDBJNWHPSXTE-LSUNSJSKSA-N
4.4 Canonical SMILES
CC(=O)/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
4.5 lsomeric SMILES
-
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
