3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.9216 -0.4343 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -2.5854 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 1.2807 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 0.6163 -0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 -1.2819 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -3.8704 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 -3.4425 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 -0.3080 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 5.5377 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -0.2571 0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8261 -1.1972 0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2463 -0.7332 0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9748 1.0600 0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2948 -1.5985 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2454 -1.4209 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -3.0846 -0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5489 -3.3955 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 -1.1146 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 2.2591 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 0.1998 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -2.1511 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 0.4675 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 3.0992 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 2.5209 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 -1.8807 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3467 -0.5721 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 4.2012 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 3.6228 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 4.4629 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -0.2351 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6387 -1.0242 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 -0.7371 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 1.0351 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -1.3606 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -1.6384 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 -2.3202 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 -3.3628 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -3.2625 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -4.4448 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 0.6507 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5550 -1.5027 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 1.4911 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -4.8053 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 2.9082 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 1.8851 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 -2.6855 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 4.8518 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 3.8169 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -4.0164 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7456 0.6485 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 5.5662 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 21 1 0 0 0 0
7 49 1 0 0 0 0
8 26 1 0 0 0 0
8 50 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 12 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 19 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 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 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H22O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-6,14,16-26H,7-8H2/t14-,16+,17+,18-,19-,20+/m1/s1
4.3 InChlKey
PNKDYHXWXNUKQK-LKERMYKISA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC4C(C(C(CO4)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)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
