3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
2.8186 0.9541 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 0.1252 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 -0.1466 1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 -2.0845 -1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8570 -1.4290 -2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2588 -0.2271 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 2.4282 2.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7487 -3.0877 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0110 1.9058 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -2.6775 2.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 1.3718 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 -0.8488 -1.3839 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2395 -1.1095 -1.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1061 -0.2172 -0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9383 0.1243 -0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3411 1.1085 0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1699 0.6753 0.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1820 -0.1697 -0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0872 0.7214 0.6289 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8938 -1.2133 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 0.1516 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 1.9738 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 2.0358 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -1.1295 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -2.3978 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 1.1934 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 3.3020 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 -4.2807 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 2.9474 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 -0.2121 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 -1.9804 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -0.9442 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 0.8908 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 1.6514 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 -0.0472 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -0.5873 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 1.6381 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 0.4876 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2290 -0.7401 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 2.7516 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8165 1.8281 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 1.6529 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 -1.8416 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 -2.6647 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7224 -0.6796 -3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1896 -0.8970 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 3.9191 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 3.7440 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 3.2568 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -4.9866 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5894 -4.0387 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 -4.7390 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 3.4362 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5735 2.5275 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 3.6891 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 13 1 0 0 0 0
5 45 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
10 25 2 0 0 0 0
11 26 2 0 0 0 0
12 13 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 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 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-methoxy-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/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1
4.3 InChlKey
MPCHHOVJEMEKKG-VPNMNMBESA-N
4.4 Canonical SMILES
COC(=O)CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C
4.5 lsomeric SMILES
COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C
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
