3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
1.6521 -0.7526 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 1.3580 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4526 -0.2351 -0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 -2.1580 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 2.0270 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 -2.7724 0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 -1.3106 0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 -0.1246 -0.3776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4371 -1.5354 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5989 0.6745 0.8516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9292 -1.4976 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0866 0.6070 1.0703 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3491 -2.8947 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 1.6663 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 2.4566 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 0.9743 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4837 -0.3101 0.4794 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5838 0.7974 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 2.0773 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 3.7734 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5232 -0.0347 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 -0.8032 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0200 -1.9826 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 0.3972 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 -2.1272 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 0.2664 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -1.0306 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 1.0531 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 -3.3871 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 -3.5173 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -0.6854 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 -1.6619 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7258 2.5116 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 0.7433 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 2.2769 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 1.3064 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3549 1.7799 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9071 -0.0204 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 0.5121 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 -3.6711 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 2.7478 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0723 4.3983 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 4.3382 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 3.6137 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2447 0.7316 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0753 -0.9473 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 0.2989 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -0.1210 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -0.9549 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 -2.2283 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -2.7203 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 13 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 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 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6-/t11-,12-,13+,14-,15+,16-/m1/s1
4.3 InChlKey
WEHZDNHJZBEGME-UHQDHWSRSA-N
4.4 Canonical SMILES
C/C(=C/CC[C@@](C)(C=C)O)/CO[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
