3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.2986 -0.8788 0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 0.5502 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 1.7055 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3060 -1.0185 -1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 1.4722 1.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 0.0199 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1070 0.8998 -0.4499 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4780 -0.5564 -0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0678 1.4049 0.5524 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2090 -1.4147 -0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8702 0.4590 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5187 -2.8470 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 0.3247 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 1.3241 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -0.9009 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -0.1321 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 1.0949 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -1.1300 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 -0.3769 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 0.9950 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -0.6128 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 2.4203 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 -1.4645 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 0.7626 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 -2.8646 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -3.3638 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5903 -3.4166 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 1.3407 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 -1.8807 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7821 0.5654 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 2.2813 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 -1.6986 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 1.8811 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -2.0910 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6677 -1.4373 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 0.1907 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8439 -0.1539 1.1374 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 28 1 0 0 0 0
4 8 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[4-(hydroxymethyl)phenoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O6/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(6-14)3-5-9/h2-5,7,10-17H,6H2,1H3/t7-,10-,11+,12+,13-/m0/s1
4.3 InChlKey
VKJJAXLYSFNXBM-HPMQQCADSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CO)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)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
