3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
2.1070 -1.2111 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7128 0.4673 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -4.7579 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 -4.1488 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 -1.3756 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 -1.6559 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 5.0764 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 -2.7038 0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 3.8317 -1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 -0.5999 0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 -3.5593 0.0763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1229 -3.1895 -0.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7212 -2.4396 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4652 -1.7911 0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3994 -0.7732 -0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2843 -2.7341 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 1.4689 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 2.7679 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 3.8864 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 4.1081 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 3.5806 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -1.7629 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 4.0917 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3135 3.5578 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -0.5401 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 3.8302 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -0.5561 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9745 -1.1284 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 0.0016 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 -1.1430 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8912 -0.0129 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7952 -0.5852 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 -3.7599 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -3.2692 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -2.2998 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -1.8019 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 -0.6158 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -3.6628 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 -2.8231 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 1.1550 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7472 1.5838 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 -4.5864 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -4.0901 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 2.6050 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1777 3.0453 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 -1.3587 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 4.3149 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 3.3863 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 5.2734 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 4.2699 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 3.3435 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 0.3501 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -0.4772 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 -1.5679 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 0.4488 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0364 -1.5908 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 0.4244 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2626 -0.1729 1.5297 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 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 12 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 46 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
7 49 1 0 0 0 0
8 22 2 0 0 0 0
9 26 2 0 0 0 0
10 32 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
4.2 InChl
InChI=1S/C22H26O10/c23-14-3-1-13(2-4-14)11-17(25)31-12-16-18(26)19(27)20(28)21(32-16)30-10-9-22(29)7-5-15(24)6-8-22/h1-8,16,18-21,23,26-29H,9-12H2/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
KGHHLKGLDXFSCV-QNDFHXLGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(=O)OCC2C(C(C(C(O2)OCCC3(C=CC(=O)C=C3)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3(C=CC(=O)C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
7. 相关靶点
8. 相关疾病
