3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
0.4127 -0.0635 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 0.8290 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 0.8648 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -1.1121 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 -2.6695 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -2.7223 -1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7514 -0.7079 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 -1.9722 -1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 2.9794 1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 -1.3154 2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 0.1350 -0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5723 1.3040 -0.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2566 1.0586 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6586 -0.3144 -0.0675 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3032 -1.5273 -0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7134 -1.7751 -0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5373 -0.4873 -0.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7602 0.6516 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9691 0.3698 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 -0.2148 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8243 -0.8401 -0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1097 2.6678 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 0.1661 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 1.9750 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 -0.9297 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 3.6504 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -0.7453 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 1.2723 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 1.9438 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -0.5371 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -1.3977 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 -2.2219 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8065 -0.2174 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 0.4361 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 1.2559 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 0.5299 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8638 -0.6318 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 2.8683 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -0.0116 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 2.2700 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 1.9193 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.8017 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 -2.3608 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 -0.9347 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 4.6135 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 3.5154 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1565 -2.5589 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2295 3.8129 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 17 1 0 0 0 0
7 44 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5R,6S)-5-ethenyl-3-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
4.2 InChl
InChI=1S/C16H22O10/c1-2-6-7-3-10(18)25-14(22)8(7)5-23-15(6)26-16-13(21)12(20)11(19)9(4-17)24-16/h2,5-7,9-13,15-21H,1,3-4H2/t6-,7+,9-,10?,11-,12+,13-,15+,16+/m1/s1
4.3 InChlKey
LCTYGGXMQYUYHL-UEMOXOMHSA-N
4.4 Canonical SMILES
C=CC1C2CC(OC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C=C[C@@H]1[C@@H]2CC(OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
