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
1.0141 -0.5996 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 1.3543 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 1.5353 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -1.2538 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 2.8179 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -3.3167 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 -0.7473 0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5668 -0.5568 2.0983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 1.5082 2.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 0.8699 -0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4101 -0.5909 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1241 1.5593 -0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2242 -1.3020 -0.3849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0039 0.7185 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0634 -2.7276 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 0.7402 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 0.3085 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 0.5519 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5021 -0.3157 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -0.0723 -2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 -0.5062 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 0.5064 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 -0.4814 3.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 0.9494 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 -0.6352 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 1.7691 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 -1.3499 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 0.6731 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 -2.7428 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -3.3385 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 1.0661 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -1.2259 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 2.6530 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 -2.7619 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.9002 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 -0.2164 -3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 -0.9899 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 -1.1533 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -1.3961 3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 -0.4104 4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 0.3759 3.7505 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 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 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 19 1 0 0 0 0
7 38 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 22 2 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 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 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
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 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
methyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C14H18O9/c1-21-13(20)9-6(16)3-2-4-7(9)22-14-12(19)11(18)10(17)8(5-15)23-14/h2-4,8,10-12,14-19H,5H2,1H3/t8-,10-,11+,12-,14-/m1/s1
4.3 InChlKey
TWLFBAOUJJRVBT-RRZLQCMWSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C=CC=C1OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=C(C=CC=C1O[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
