3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-2.9613 -0.8686 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 0.8270 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1928 1.6658 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3318 -0.8304 1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 2.7512 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 1.7929 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9975 -3.4080 0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 1.7188 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 -1.9393 1.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -1.2040 -4.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 1.3634 2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -1.7944 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 1.0163 0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3012 -0.4921 0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8026 1.3974 -0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0271 -1.2602 0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6179 0.5078 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2757 0.6204 -0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2140 -2.7664 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 0.0518 -0.5057 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8208 0.1979 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 1.1232 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3508 -1.3439 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 -0.0212 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 1.8929 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 1.4093 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 -1.7123 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 -0.4163 -3.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 2.0249 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3837 -2.3040 1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9919 1.3707 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 -0.7786 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 1.3439 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -1.0595 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.7119 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -0.2108 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 -3.1419 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 -3.0272 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 0.2170 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 1.3841 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 -0.5927 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 2.8204 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -2.1183 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -1.4203 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 0.1204 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 2.7106 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -4.3642 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 0.4743 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -1.0236 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 -1.4220 -5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 2.2565 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3551 1.1613 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9176 2.8983 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 -2.4546 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 -1.5007 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6564 -3.2384 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 28 1 0 0 0 0
10 50 1 0 0 0 0
11 26 2 0 0 0 0
12 27 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 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 19 1 0 0 0 0
16 34 1 0 0 0 0
17 35 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
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
4.2 InChl
InChI=1S/C18H26O12/c1-26-12(21)5-9-8(3-4-19)17(28-7-10(9)16(25)27-2)30-18-15(24)14(23)13(22)11(6-20)29-18/h3,7,9,11,13-15,17-20,22-24H,4-6H2,1-2H3/b8-3+/t9-,11+,13+,14-,15+,17-,18-/m0/s1
4.3 InChlKey
ZJOVYMALVBUVMI-BPOHLUMASA-N
4.4 Canonical SMILES
COC(=O)CC1C(=COC(C1=CCO)OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC
4.5 lsomeric SMILES
COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC
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
