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
2.8037 0.8788 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -1.3942 -0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 1.8202 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 3.7311 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9899 -0.8986 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 -3.1271 -0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 2.6361 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -2.8891 2.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 -3.7409 1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4511 4.7226 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 1.4644 0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5486 2.5560 -0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1031 0.1086 -0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1682 2.1123 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6820 -0.1892 0.0338 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0811 3.1269 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 -2.3412 -1.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2882 -2.5908 -2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -2.4098 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -0.8729 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -1.8335 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -2.7241 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 -1.9742 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 -0.7003 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.1374 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -2.5869 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 -3.2337 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6510 0.7443 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 1.2668 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 1.5587 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 2.6036 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5290 2.8955 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 3.4180 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8497 1.4093 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 2.7978 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 0.0725 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 1.9674 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 -0.3310 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 3.2566 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 4.0968 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -2.7027 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -3.6251 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -1.9228 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 -0.2898 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 -0.4591 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5957 1.8697 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 3.5390 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9395 -0.9027 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 -1.7399 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -1.0874 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 -1.2869 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 -2.0510 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 3.2937 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 0.6427 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 1.1635 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 -3.0603 2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3124 3.0052 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0032 3.5197 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8732 5.1358 -0.1374 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-[(2S,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-XMFIXVCISA-N
4.4 Canonical SMILES
C1C(OC(=O)C2=C1C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)CCC4=CC=C(C=C4)O
4.5 lsomeric 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
4.6 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
