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
2.5631 0.8913 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4913 0.0989 -0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 0.3514 1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 -2.4038 -1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -2.1439 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 -0.6251 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 2.6429 1.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 -2.6627 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 -1.7611 2.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4110 2.4972 -2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 -1.1969 -1.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8736 -1.5251 -0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7701 -0.2744 -0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6463 -0.2601 -0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8515 0.5875 0.6259 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5483 1.3664 -0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1985 0.9637 0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4870 0.1296 -0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5491 1.9109 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -0.6950 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 0.5265 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 2.5295 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -0.5276 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -1.7492 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 1.3531 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 3.7391 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 -3.7631 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 -0.7455 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 -2.2528 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.8130 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 0.3190 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7152 0.0545 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3402 1.6869 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 1.8728 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1061 -0.4994 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 1.7534 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 2.5127 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4137 1.0771 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 -0.3648 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 2.3755 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2873 -1.0775 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 -2.8202 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -1.5272 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 -1.1279 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 0.8509 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 3.4821 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 4.5356 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 3.9594 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -4.4208 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2673 -3.4033 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -4.3277 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 43 1 0 0 0 0
6 14 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 24 2 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
25 45 1 0 0 0 0
26 47 1 0 0 0 0
26 48 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
methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
4.2 InChl
InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
4.3 InChlKey
CSKKDSFETGLMSB-NRZPKYKESA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
| 马钱子 |
Nux Vomica |
Semen Strychni |
| 忍冬藤 |
Japanese Honeysuckle Vine |
Lonicera japonica |
7. 相关靶点
8. 相关疾病
