3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
-0.9620 -2.3160 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0368 0.7469 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 0.8840 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 -1.5092 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 3.1273 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0705 -0.7367 -3.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 4.9010 -2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -4.9470 -2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1203 0.1642 3.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 -1.4868 2.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -0.4963 -0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3239 -0.9061 0.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8908 0.9043 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4145 -1.5658 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2849 1.5839 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -0.5230 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9374 1.5499 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 -2.5658 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 2.9456 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -0.6197 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 3.7335 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5293 2.9753 0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5823 1.4961 -0.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2009 -1.6873 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 2.8834 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 3.5829 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -3.7113 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -2.8311 -2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 0.6975 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7559 0.5831 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -1.5590 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -3.8372 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 0.8464 2.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8181 -1.2958 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 0.5901 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 0.0708 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -0.0931 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7919 -0.1443 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.6635 2.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 -0.7711 2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 -0.3963 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 4.7049 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 3.9054 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 3.4204 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 1.4163 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 3.3634 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -4.4855 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -2.9483 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 1.3241 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -2.5035 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 4.0742 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 -1.0086 -4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 1.7854 3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6137 -2.0359 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 5.1663 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 1.0756 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 0.1476 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 -4.8710 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8300 -0.2239 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 -1.1455 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7228 -0.5920 3.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7616 -1.8506 3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 24 1 0 0 0 0
6 52 1 0 0 0 0
7 26 1 0 0 0 0
7 55 1 0 0 0 0
8 32 1 0 0 0 0
8 58 1 0 0 0 0
9 37 1 0 0 0 0
9 61 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 24 2 0 0 0 0
15 19 2 0 0 0 0
17 25 1 0 0 0 0
18 27 2 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 30 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 29 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 35 2 0 0 0 0
29 36 1 0 0 0 0
30 33 1 0 0 0 0
30 49 1 0 0 0 0
31 34 2 0 0 0 0
31 50 1 0 0 0 0
33 37 2 0 0 0 0
33 53 1 0 0 0 0
34 37 1 0 0 0 0
34 54 1 0 0 0 0
35 38 1 0 0 0 0
35 56 1 0 0 0 0
36 39 2 0 0 0 0
36 57 1 0 0 0 0
38 40 2 0 0 0 0
38 59 1 0 0 0 0
39 40 1 0 0 0 0
39 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
4.2 InChl
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28-,30+/m1/s1
4.3 InChlKey
RNDNBGULZNCSNB-QCWIYXSRSA-N
4.4 Canonical SMILES
C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC=C(C=C6)O)C(=O)O3)O)C7=CC=C(C=C7)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@]4([C@H](OC5=CC(=CC(=C54)O)O)C6=CC=C(C=C6)O)C(=O)O3)O)C7=CC=C(C=C7)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
