3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.6983 1.5628 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 -0.7003 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7504 0.8788 0.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7512 2.5612 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8530 -1.1862 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 -1.9560 -0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 3.3971 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -4.4736 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 -4.0355 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4381 2.5571 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4664 0.7527 0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9826 2.1326 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5059 0.1643 1.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5014 2.1003 -0.5401 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0539 0.2241 0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9731 3.4993 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 -0.6106 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0624 0.0122 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1251 -0.8825 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5161 0.1791 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 -1.2152 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 -2.2666 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 -0.3622 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6831 -0.4209 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -2.5916 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 -3.1215 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -2.8392 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9498 0.3724 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 0.0514 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 1.4278 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9934 0.7857 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4229 2.1621 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2943 1.8410 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 0.0739 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1455 2.8602 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6056 0.7322 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3525 1.4848 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -0.0486 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 4.1440 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5143 3.9611 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -0.6715 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.0854 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 1.0177 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7689 0.1819 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 1.2241 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6688 1.4914 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6132 1.9227 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2231 -1.5185 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 0.7088 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -1.4602 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4396 -0.4598 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -3.2518 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 4.2973 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5966 -0.7674 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5788 1.6886 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -4.7168 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6680 0.5311 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6456 2.9822 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4860 3.2474 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 12 1 0 0 0 0
4 47 1 0 0 0 0
5 13 1 0 0 0 0
5 48 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 16 1 0 0 0 0
7 53 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 27 2 0 0 0 0
10 33 1 0 0 0 0
10 59 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-8-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C23H26O10/c24-10-17-19(27)20(28)21(29)23(33-17)32-15-8-12-7-14(31-22(30)18(12)16(26)9-15)6-3-11-1-4-13(25)5-2-11/h1-2,4-5,8-9,14,17,19-21,23-29H,3,6-7,10H2/t14-,17+,19+,20-,21+,23-/m0/s1
4.3 InChlKey
QGOYZOZLRJZGAK-NHDBMVKOSA-N
4.4 Canonical SMILES
C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC4=CC=C(C=C4)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
