3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 67 0 1 0 0 0 0 0999 V2000
-5.6645 -0.7037 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 1.0067 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3313 -1.2250 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -3.4456 -1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1948 -1.3559 0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3744 0.5352 -0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2909 -0.6276 -0.6145 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6942 -2.5590 -0.3701 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5120 -1.7158 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 0.1664 0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8425 -1.6571 0.5279 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2112 2.2035 0.2783 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8120 2.6756 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 1.6459 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 2.1028 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2357 1.0816 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 -2.4615 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1754 1.5059 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 0.5135 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.9695 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2640 3.2559 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -0.0416 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 0.4128 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2960 -0.5621 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7113 -0.1149 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8228 -1.0692 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1878 -0.5364 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7576 0.0443 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 -3.1605 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 -1.2637 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1920 -2.3713 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0416 0.7658 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 -1.1364 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 2.0214 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 2.8499 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 3.6277 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 0.7128 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 1.4201 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 3.0509 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 2.3034 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 0.9149 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 0.1199 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 -2.9908 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 -3.1908 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -1.7925 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 1.6943 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 2.4644 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -0.4339 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 0.2974 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 1.9271 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 1.1523 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3156 3.4374 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 4.2027 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2620 2.9298 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 -1.0032 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -0.2146 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9066 -1.7139 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4249 -3.9988 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4005 1.3976 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 0.5376 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1024 -1.5499 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2410 -0.6793 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7556 0.0235 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8959 0.8741 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 -2.0375 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7881 -1.2145 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0753 -0.9892 0.0816 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 10 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 57 1 0 0 0 0
4 8 1 0 0 0 0
4 58 1 0 0 0 0
5 27 1 0 0 0 0
5 67 1 0 0 0 0
6 27 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
4.2 InChl
InChI=1S/C21H40O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16-,17+,18-,19-,21-/m1/s1
4.3 InChlKey
GOMRKSMHAWREDI-TWHPPBISSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)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
