3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.8696 -0.1139 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 1.2106 -0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -3.3966 0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -4.0210 0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 -1.1444 2.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 0.8735 -0.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 0.4916 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.4966 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 -0.9676 0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0511 0.9678 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7578 0.1793 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -1.8049 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -1.1243 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 -2.4234 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 -2.1216 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 -2.8572 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 1.8910 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4419 -0.4513 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5537 -1.4362 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 -0.4800 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 1.9019 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 1.3743 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 2.7381 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2131 -0.5935 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 0.0883 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 3.3800 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5004 -0.1389 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 0.5427 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 0.4292 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 4.2117 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 3.2914 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 -0.8402 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -3.0744 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -2.5542 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 1.8596 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 2.3854 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4990 -0.6758 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 -2.4364 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 1.6563 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 2.9428 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5975 1.8452 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 2.4060 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3684 0.7457 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8122 1.2947 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 2.8460 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 0.1776 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 -3.3725 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2869 -0.2268 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 0.9812 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 4.2365 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 3.8016 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 5.2429 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 2.7608 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 4.3017 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 2.7975 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -1.7234 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0464 1.2362 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 16 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 32 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1
4.3 InChlKey
DFVFCZXJTRKRPI-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
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
