3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-0.4132 1.0433 2.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -1.3708 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -2.8114 1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 -0.5223 1.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -4.8505 2.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 4.8820 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 2.4858 2.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 0.5457 -4.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8747 1.6182 -3.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6066 1.2102 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7194 0.1342 -3.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 0.4363 0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4603 1.4796 1.4691 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6568 -0.9678 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 2.8743 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 -1.8639 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -3.4289 0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6602 -3.1713 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 -2.3682 -0.7588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4499 -4.1463 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 0.7547 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 2.9190 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 1.8673 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -1.3807 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -3.5785 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -1.6955 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -2.6865 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 3.8474 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 0.5063 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 1.2921 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 1.6970 2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 3.6901 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 2.6217 2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 0.7950 -2.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 -0.5371 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0093 -2.2362 -2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 1.5811 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 1.3325 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 0.0806 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -1.6183 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 -0.4600 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 0.5560 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 1.5619 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 3.6512 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 3.0054 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 -4.1563 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -2.8456 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -4.6944 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -4.8624 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -3.0097 2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 0.0848 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1029 1.5533 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 0.8683 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -3.5156 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 4.4021 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 -0.1139 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.1395 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9123 2.0096 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.9846 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -4.9474 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 -2.0504 -4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 5.4173 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 3.2062 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 0.1751 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6166 1.9817 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 1.4331 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9695 -0.3781 -3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 54 1 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 25 1 0 0 0 0
5 60 1 0 0 0 0
6 28 1 0 0 0 0
6 62 1 0 0 0 0
7 33 1 0 0 0 0
7 63 1 0 0 0 0
8 34 1 0 0 0 0
8 64 1 0 0 0 0
9 38 1 0 0 0 0
9 65 1 0 0 0 0
10 39 1 0 0 0 0
10 66 1 0 0 0 0
11 41 1 0 0 0 0
11 67 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 24 2 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 29 2 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 28 2 0 0 0 0
23 31 2 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 35 2 0 0 0 0
26 36 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
29 34 1 0 0 0 0
29 51 1 0 0 0 0
30 37 2 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 55 1 0 0 0 0
34 38 2 0 0 0 0
35 39 1 0 0 0 0
35 56 1 0 0 0 0
36 40 2 0 0 0 0
36 57 1 0 0 0 0
37 38 1 0 0 0 0
37 58 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-8-[(R)-[(2S)-4,6-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]-(3,4-dihydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C30H26O11/c31-14-7-19(34)15-10-26(40-25(15)8-14)27(12-1-3-17(32)21(36)5-12)28-23(38)11-20(35)16-9-24(39)29(41-30(16)28)13-2-4-18(33)22(37)6-13/h1-8,11,24,26-27,29,31-39H,9-10H2/t24-,26-,27-,29-/m0/s1
4.3 InChlKey
YQTLJOBSWBOCRZ-CXXWFMJBSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H](OC2=C1C(=CC(=C2[C@H]([C@@H]3CC4=C(C=C(C=C4O3)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)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
