3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.1739 -0.6364 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 1.0215 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8486 -0.9250 1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 -1.9883 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 1.4256 2.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 0.3637 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -1.8128 -2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 0.1988 -2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6975 -2.5752 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9000 -0.4288 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4115 -1.5817 -0.1661 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7458 0.2093 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2129 -1.1435 -1.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5721 0.5237 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6202 -2.2989 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 1.3480 -1.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3784 0.9546 0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1884 2.3825 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 2.0154 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 1.0497 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 1.3511 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 0.7087 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 0.0097 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 2.6625 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 2.3307 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 0.5201 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 -1.3696 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8567 -0.3488 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 -2.2384 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6601 -1.7281 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4318 0.3200 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1430 -2.4379 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 -0.4432 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -0.3547 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 1.3026 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -3.0862 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3539 -2.7235 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2500 1.7559 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5447 1.8548 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 3.3614 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 2.4650 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -1.6041 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 -1.2482 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 2.0228 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -0.0540 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 3.4283 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 2.8588 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 -2.5645 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 0.4850 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9604 1.5927 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -1.7908 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8355 0.0548 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2353 -3.3109 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3834 -3.4914 0.9536 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 21 1 0 0 0 0
3 10 1 0 0 0 0
3 42 1 0 0 0 0
4 11 1 0 0 0 0
4 43 1 0 0 0 0
5 12 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 48 1 0 0 0 0
8 16 1 0 0 0 0
8 49 1 0 0 0 0
9 30 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O9/c22-9-16-17(25)18(26)19(27)21(30-16)28-13-6-3-11-7-14(24)20(29-15(11)8-13)10-1-4-12(23)5-2-10/h1-6,8,14,16-27H,7,9H2/t14-,16-,17-,18+,19-,20-,21-/m1/s1
4.3 InChlKey
UIJJXIVEMUWZJN-PSZFZNCLSA-N
4.4 Canonical SMILES
C1[C@H]([C@H](OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
-
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
