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
-0.1674 -0.9918 2.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -1.5692 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 0.4718 -0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 -3.0053 1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 0.7542 -3.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -3.6763 -1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 1.6749 -3.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -4.4431 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 4.6805 2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5308 1.1493 0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 -1.3950 0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2347 -0.7623 1.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6393 -0.4901 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3684 -2.3440 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 0.3929 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 -2.0996 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -0.6409 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 -2.0372 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 1.1163 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 0.6941 2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 2.0661 -3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 1.8627 -2.6071 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2595 1.6334 -1.0913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1097 -3.3650 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.0758 -2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 0.9631 -2.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -2.7151 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -4.0718 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 1.5045 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 1.0870 1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 1.6410 2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0117 -3.7470 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3015 2.4265 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 2.9807 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 2.6394 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 0.2501 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 3.3734 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6592 2.5200 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 0.1307 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 1.2656 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -1.3130 2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 3.0878 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 1.9284 -4.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 2.7426 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 2.4895 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3670 -0.0587 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 -2.4528 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -4.8765 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 0.3619 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4089 1.3727 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 0.9676 -4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 -4.4108 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 2.7258 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 3.7091 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 1.4403 -4.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 3.6222 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 -0.6464 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 -5.1181 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 3.4077 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 -0.8520 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 5.1943 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7910 0.2122 0.9108 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,3R,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-LYFQOWASSA-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
