3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
1.6248 1.6191 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8378 -0.0611 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -2.7343 -1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -3.6585 -1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9560 -3.8769 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9538 -1.6463 3.4012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 0.1925 -2.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7758 3.1036 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9539 0.0974 1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 -0.4063 -1.1469 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7108 1.1416 -1.0222 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1170 -0.5172 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6511 0.6625 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6626 0.8183 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 -1.5928 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -1.2396 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -1.4508 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5369 -0.2490 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 1.6658 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -0.8995 -0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3922 -2.3728 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 2.0935 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -2.5882 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3015 -1.0578 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3145 -2.1870 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 2.4261 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 1.3888 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1552 -0.6282 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 2.9546 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 -2.9526 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 -1.8234 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 2.9094 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4423 1.8721 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -2.7708 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1439 -0.0956 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 -0.9167 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5586 2.6323 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 3.4073 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4203 0.1485 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7196 -0.6726 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7082 -0.1400 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0574 3.1529 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 4.2517 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8116 -0.6883 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 1.5891 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 -0.6220 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0926 -3.0021 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -2.7018 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 1.8600 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 2.6898 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 -0.3235 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 -2.3298 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 2.6564 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1174 0.8021 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -3.3806 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 3.2305 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 3.4996 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3195 1.6536 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 -3.3674 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6848 -1.3192 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1917 0.5639 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9372 -0.8965 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9922 2.6778 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 2.5035 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 4.1001 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 5.2293 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 3.7605 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 4.4242 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 -3.8686 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.9519 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6807 0.5553 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6714 3.6078 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5097 0.4655 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 23 2 0 0 0 0
5 30 1 0 0 0 0
5 69 1 0 0 0 0
6 31 1 0 0 0 0
6 70 1 0 0 0 0
7 35 1 0 0 0 0
7 71 1 0 0 0 0
8 37 1 0 0 0 0
8 72 1 0 0 0 0
9 41 1 0 0 0 0
9 73 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 44 1 0 0 0 0
11 19 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
24 31 1 0 0 0 0
24 51 1 0 0 0 0
25 30 2 0 0 0 0
25 52 1 0 0 0 0
26 32 1 0 0 0 0
26 53 1 0 0 0 0
27 33 2 0 0 0 0
27 54 1 0 0 0 0
28 35 2 0 0 0 0
28 36 1 0 0 0 0
29 38 2 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
31 34 2 0 0 0 0
32 37 2 0 0 0 0
32 57 1 0 0 0 0
33 37 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 39 1 0 0 0 0
36 40 2 0 0 0 0
36 60 1 0 0 0 0
38 42 1 0 0 0 0
38 43 1 0 0 0 0
39 41 2 0 0 0 0
39 61 1 0 0 0 0
40 41 1 0 0 0 0
40 62 1 0 0 0 0
42 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
43 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C34H30O9/c1-16(2)3-9-24-33-29(26(40)15-27(42-33)23-10-8-20(36)14-25(23)39)31(41)30-28(18-11-21(37)13-22(38)12-18)32(43-34(24)30)17-4-6-19(35)7-5-17/h3-8,10-14,27-28,32,35-39,41H,9,15H2,1-2H3/t27-,28-,32-/m0/s1
4.3 InChlKey
WQIMBMVBFTYBSK-HPSLPFNASA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O)[C@@H]([C@@H](O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C
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
