3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.9941 0.8222 -0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 0.4345 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -2.2695 -0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 -0.6488 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -2.6580 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 3.4792 -0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 0.9521 1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 1.8770 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4501 1.0684 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 0.0915 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9223 -1.2526 0.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3390 1.1913 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4337 -1.5483 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5747 -0.3499 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6247 2.5170 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 0.0802 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -0.3248 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 0.5886 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 -1.6405 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 0.1867 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 -2.0424 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -1.1287 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7160 0.5749 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 0.0067 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1999 -1.2844 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 1.3561 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -1.8379 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -0.1886 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 2.4226 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6360 2.8748 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 0.5259 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -2.2780 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -2.4213 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8914 4.3130 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 -2.3792 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 -3.0678 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5874 -1.5122 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 2.0324 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 -0.2097 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6875 0.2565 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4239 1.4083 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 16 2 0 0 0 0
8 18 1 0 0 0 0
8 38 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 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
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C14H18O9/c1-21-7-4-2-3-6(9(7)16)13(20)23-14-12(19)11(18)10(17)8(5-15)22-14/h2-4,8,10-12,14-19H,5H2,1H3/t8-,10-,11+,12-,14+/m1/s1
4.3 InChlKey
AKQPDLWSZUWOPL-CGUBKOMSSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC=CC(=C1O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
