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
-1.4599 2.9300 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 4.3740 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 4.2584 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 0.3561 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 1.6094 1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5862 -1.4190 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 -0.8513 -1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 1.8353 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -0.9448 1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -0.6888 -2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -2.3468 2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 3.8941 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 2.5516 0.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6794 3.0072 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 3.2651 0.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0305 1.0432 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 4.2830 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 5.1254 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 2.0801 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 2.9261 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 2.1788 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4559 -1.0078 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 0.5315 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -1.8371 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 -1.6654 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 0.6590 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 -0.7806 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3555 -3.2267 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -3.0540 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 -0.4142 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 -1.8954 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 -3.8535 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6038 -1.7221 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 -3.6670 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0310 -3.6408 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2568 0.1577 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 -2.5339 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 -3.2199 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 1.5210 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -2.8617 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 -1.3923 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5646 -3.3619 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -2.2018 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8856 2.9980 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 2.9390 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 0.7009 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 0.7737 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 3.4014 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 4.9536 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 4.7886 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5362 4.9996 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 5.4539 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 5.9670 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 1.2695 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 2.4158 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 3.6131 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 3.2491 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 1.9194 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 1.1493 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 2.6248 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 2.1776 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 4.6621 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 3.8341 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 -4.9370 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 -2.5763 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8427 -4.6851 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -4.7200 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1370 -0.3610 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1984 -2.3609 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 -4.0891 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6904 2.3605 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -3.2958 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -4.3479 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 62 1 0 0 0 0
3 15 1 0 0 0 0
3 63 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 37 1 0 0 0 0
7 25 1 0 0 0 0
7 41 1 0 0 0 0
8 26 1 0 0 0 0
8 39 1 0 0 0 0
9 27 1 0 0 0 0
9 43 1 0 0 0 0
10 41 2 0 0 0 0
11 43 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
29 32 2 0 0 0 0
29 35 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
31 33 2 0 0 0 0
31 38 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 37 2 0 0 0 0
34 66 1 0 0 0 0
35 40 2 0 0 0 0
35 67 1 0 0 0 0
36 39 2 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 42 2 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
42 43 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-2-hydroxy-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C32H30O11/c1-31(2,36)22(16-40-30-26-20(10-12-38-26)14-18-6-8-24(35)42-28(18)30)43-32(3,4)21(33)15-39-29-25-19(9-11-37-25)13-17-5-7-23(34)41-27(17)29/h5-14,21-22,33,36H,15-16H2,1-4H3/t21-,22-/m1/s1
4.3 InChlKey
OIZNBPDWHFCLKY-FGZHOGPDSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)C(C)(C)O
4.5 lsomeric SMILES
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O[C@H](COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)C(C)(C)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
