3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
0.9204 0.5861 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -1.6627 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 1.6822 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 3.4805 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 -1.0914 -0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 2.2262 2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 -2.0023 2.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0174 2.0984 -0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 1.2643 -0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4820 2.3271 -0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8516 -0.0775 -0.8844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5360 1.8032 0.8709 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8645 -0.4597 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4145 2.7890 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -3.5834 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6091 -2.3384 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -3.2131 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -4.5146 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 -2.3188 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 -1.1068 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 -0.2624 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 0.9628 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 1.8210 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 1.5905 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 1.1605 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 2.6198 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 -0.0508 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 1.6054 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -0.6396 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 2.9670 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 3.7424 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 1.7968 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 3.2405 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 -1.1365 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5540 -4.0857 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 2.8638 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -2.7480 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -4.1305 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 -5.4658 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 -4.7296 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 -4.0787 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -2.7063 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -0.7531 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -0.6734 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4650 1.3148 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5735 2.7659 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 1.2770 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 2.6837 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 1.3621 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6779 2.6604 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 16 2 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoate
4.2 InChl
InChI=1S/C16H26O8/c1-9(7-17)5-3-4-6-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h3-5,10-14,16-21H,6-8H2,1-2H3/b4-3+,9-5+/t10-,11-,12-,13+,14-,16+/m1/s1
4.3 InChlKey
IKBSXSWJOQRTRW-RUMMPYIMSA-N
4.4 Canonical SMILES
C[C@H](C/C=C/C=C(\C)/CO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
4.5 lsomeric SMILES
-
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
