3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-4.3099 0.8234 0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 -0.8721 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3819 -1.9023 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 0.8392 -0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 -2.7162 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 3.5242 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4057 -1.0494 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6895 0.3838 0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0076 -1.4968 0.1761 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5401 1.3145 -0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9536 -0.4515 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7459 2.7261 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -0.2416 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 -0.7124 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 -0.0777 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 -0.5867 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 0.0380 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -0.4533 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 0.1805 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 -0.3348 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5851 0.3780 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9184 -0.0765 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1308 0.6523 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4306 0.1114 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5360 -1.1517 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8437 0.4055 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 -1.7064 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4431 1.3806 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8587 -0.3868 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6631 3.1763 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7819 2.7233 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 -0.4954 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 0.8464 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 -1.8060 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -0.4795 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9155 -0.3094 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 1.0133 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -1.6772 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 -0.3753 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -0.1845 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 1.1293 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 -1.5432 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -0.2411 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 0.0245 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.2658 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2799 -1.8466 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7635 0.8368 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 -2.5515 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4490 -1.4114 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3860 -0.2085 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4780 1.4593 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6006 0.2091 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8932 0.0765 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0307 -1.1556 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 4.4160 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0558 1.7248 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1457 0.5368 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5486 -0.9528 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2851 0.6467 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4590 0.2355 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 46 1 0 0 0 0
4 8 1 0 0 0 0
4 47 1 0 0 0 0
5 9 1 0 0 0 0
5 48 1 0 0 0 0
6 12 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1
4.3 InChlKey
PYIDGJJWBIBVIA-UYTYNIKBSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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
