3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.6719 0.2799 0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 0.3468 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 0.2324 -1.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 -0.5493 1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -0.5421 -2.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -0.1259 3.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 -0.6262 0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -3.6558 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -3.1715 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 -0.3494 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0847 0.0884 0.7139 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8918 0.1098 -1.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7411 -0.2842 1.3450 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6144 -0.2362 -0.7441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6203 0.2457 2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 0.1495 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 1.2304 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1761 -1.1629 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8044 0.9759 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 -1.4131 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 -0.3517 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 2.5579 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 2.0564 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 3.6194 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 3.3691 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 -2.7933 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 -1.4365 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2533 1.1705 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 1.1870 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -1.3744 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4943 -1.3268 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 1.3385 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 -0.1697 3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0683 -0.0673 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 -1.5098 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7984 -1.5011 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 0.2423 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -1.9827 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 2.7880 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 1.9204 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 4.6415 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 4.1962 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 0.0810 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -4.5825 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 26 1 0 0 0 0
8 44 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 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
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
4.2 InChl
InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1
4.3 InChlKey
SGTNXGSCHXKQJX-OQAPJDJNSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
