3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
1.5406 -1.1378 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 0.5705 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -4.0105 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -4.7654 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 -1.3360 0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8653 -1.6817 -1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 2.4141 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 1.4028 2.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8276 -0.6249 -1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 4.0685 -2.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 -3.1462 0.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0861 -3.4864 0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8072 -1.6909 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2986 -2.4380 -0.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9053 -0.7426 -0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2041 -2.6917 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 1.5610 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 2.8532 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 2.7949 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 3.9620 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 4.0156 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 1.7212 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 1.4149 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 0.7326 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 0.3769 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 0.3664 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 0.0505 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5370 0.0298 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5839 -0.2862 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 -0.2965 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 -3.3585 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -3.5514 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -1.5636 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 -2.4361 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 -0.7396 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5628 -2.6356 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 -3.6660 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -3.8329 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 -4.7145 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 -1.4416 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 1.6383 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 1.2520 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8203 -1.8500 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 3.7776 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 2.0943 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 4.8865 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0379 1.7810 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 0.4113 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 0.5927 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 0.0546 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5887 0.0187 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4511 -0.5382 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4967 -0.8213 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 22 2 0 0 0 0
9 30 1 0 0 0 0
9 53 1 0 0 0 0
10 21 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-cyano-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C20H23NO9/c21-8-7-13(10-28-16(24)6-3-12-1-4-14(23)5-2-12)11-29-20-19(27)18(26)17(25)15(9-22)30-20/h1-7,15,17-20,22-23,25-27H,9-11H2/b6-3+,13-7-/t15-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
JDEJUHBDYJVLND-DZXWJMGDSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC(=CC#N)COC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)OC/C(=C/C#N)/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
