3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.8532 -0.9905 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 0.2998 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -4.4010 -1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 -4.6034 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -2.0605 -1.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -0.9577 3.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 1.5365 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 4.4902 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 2.5887 -2.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 -3.4293 -0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6286 -3.3944 0.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0604 -2.0654 -1.2364 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7265 -2.2045 1.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0503 -0.9445 -0.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5165 -2.0806 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 1.4314 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 2.3903 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 1.6101 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 3.5357 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 2.7555 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 2.1993 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 3.7182 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 1.2889 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 0.5575 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 1.2764 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -0.8327 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 0.5965 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 -1.5126 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 -0.7980 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7325 -3.7655 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 -3.3415 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -1.8812 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -2.3008 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -1.0492 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 -1.9223 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -2.9665 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 -5.2512 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 -4.6552 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 -2.2243 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -0.1773 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 0.8832 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 2.8998 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 4.6062 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 2.2410 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 0.6919 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 5.2067 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 2.3628 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 -1.3992 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9139 1.1529 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 -2.5985 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 -1.3275 1.1504 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 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 46 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 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 21 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2/t14-,16-,17+,18-,20-/m1/s1
4.3 InChlKey
GTFARABJCNHOHO-UVNCQSPWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
