3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-3.8423 -0.1423 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -1.2832 -0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 0.5295 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -2.8721 0.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 -1.9299 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7230 0.9046 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 3.1946 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 -0.4266 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 1.0673 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 -1.0405 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 -0.1606 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 0.9474 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 0.6794 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 1.8120 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 1.9064 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -1.2745 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 -2.3907 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 -0.7125 0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0312 -1.7006 -0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3908 -1.1035 0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3367 1.1670 0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5553 0.2973 -0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4247 2.5313 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6405 -1.0918 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 0.4075 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 1.5742 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 0.8942 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 0.0858 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 1.5702 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1767 2.7884 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 2.0020 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 2.1407 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 1.3554 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 2.8459 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -1.9407 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -1.7155 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 -0.3347 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3172 -2.2852 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -2.8037 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2921 -3.1247 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 -0.5783 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 -2.0118 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 -1.0936 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2637 1.3274 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7025 0.2207 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 3.1421 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 2.4325 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -3.2162 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2779 -1.5176 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 0.9799 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 3.3113 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 48 1 0 0 0 0
5 20 1 0 0 0 0
5 49 1 0 0 0 0
6 22 1 0 0 0 0
6 50 1 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 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 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3/t9-,10-,11+,12-,13+,15?,16?/m1/s1
4.3 InChlKey
XFTUHHQPFOUYRF-RHRHDJLKSA-N
4.4 Canonical SMILES
CC1(C2(CCC(O1)(CC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
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
