3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.6409 -0.8332 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 0.4823 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 2.4806 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2154 -0.1215 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 2.6613 -0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -3.4162 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8544 0.3894 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 1.4129 -0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8785 0.0951 0.3646 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8606 1.5723 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0006 -1.0758 -0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0954 0.3111 -0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4267 -2.3849 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 -0.6534 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 -0.4131 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 -0.4303 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -0.2143 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1986 0.4263 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 -0.6565 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 0.6300 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2451 -0.4526 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 0.1906 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 1.4897 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 0.1616 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 1.8228 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 -1.2112 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 0.1711 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -2.3323 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 -2.6536 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 2.3431 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2025 -0.1891 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5283 2.4583 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3190 -1.5428 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -0.8356 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 -3.1642 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -0.2516 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3203 -0.6276 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 0.8041 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6876 -1.1606 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7666 1.1360 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0330 -0.8000 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4275 0.0231 0.0032 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 30 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 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 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
CNNXMGXBAZQZDE-HHMSBIESSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CCOC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
