3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
2.4289 0.8553 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 0.0926 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7470 -2.4609 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -0.4595 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 -2.6974 0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 3.4146 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 1.5737 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 -2.5314 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 2.1795 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 -0.4217 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 -0.0834 -0.6003 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1630 -1.4322 -0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8309 1.0623 0.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6401 -1.5631 -0.0753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9622 -0.3251 0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1816 2.4086 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2085 0.5662 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 0.3054 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 1.3759 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 -1.0004 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4420 -1.2461 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8433 1.1301 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 -0.1810 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8687 -3.1915 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 2.6296 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 -0.0775 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 -1.5816 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0371 1.1249 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 -1.7421 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 -0.2596 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 2.4290 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 2.6512 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 0.0960 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7117 -2.3421 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5410 -2.5582 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 3.1861 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1273 2.3988 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4273 -1.8422 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0998 0.4306 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -4.2012 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 -3.2661 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 -2.6611 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 1.8215 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 3.0136 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 3.4405 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 23 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 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] 4-hydroxy-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3/t9-,11-,12+,13-,15+/m1/s1
4.3 InChlKey
CIYLTHWUJCCASO-APACUCGBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)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
