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
1.0717 2.3442 -0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 -0.8638 1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -0.9473 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 1.4179 1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -3.6133 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 0.4305 3.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 -5.0574 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 4.6694 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6087 0.2286 -2.9974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 2.0663 -1.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 0.4245 0.7462 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4747 0.9431 -0.7103 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8961 -0.9993 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 1.4298 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 -1.6781 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 0.4297 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -1.6682 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 2.4899 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 -3.0484 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 0.7515 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 -3.8134 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 -2.8732 -0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2110 -1.6791 -0.9317 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4470 1.4433 2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8142 -3.0246 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6936 -3.7166 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 3.5908 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 2.5401 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 -0.6763 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -0.3932 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 1.7202 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 3.6076 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -0.5690 -2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0980 1.5445 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 -0.3623 -2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 -0.0685 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3757 0.3998 -2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 0.5595 -2.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 0.8536 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 1.1675 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 0.4501 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 -4.3757 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -4.5509 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 -2.5426 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 -2.0408 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -3.5262 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 4.4130 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 2.5719 3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -1.1564 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 2.6207 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -4.3541 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 0.6285 4.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -1.4630 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 2.3068 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -5.3420 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 -0.8275 -3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 -0.2896 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6120 4.5174 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9224 0.8000 -3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5227 1.3227 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 0.9938 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6903 2.3867 -1.1422 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
(2S,2'R,3R,3'S)-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+/m0/s1
4.3 InChlKey
RNDNBGULZNCSNB-PXRMNYBDSA-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
