3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-3.6095 0.1638 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2710 0.5507 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 -1.4955 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 3.0493 -0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 2.1534 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -0.3002 1.8210 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3220 0.3670 -0.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5787 1.5127 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 0.2486 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 1.5205 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 1.3767 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 -0.7803 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 2.2437 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -0.4801 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 0.7856 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 1.8040 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -2.1294 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1334 1.2601 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0881 2.9003 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 1.0495 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 -0.0864 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 -3.1719 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -1.2421 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.0325 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5959 0.4008 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 -3.8891 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 -0.1911 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 0.3670 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 -3.7691 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -4.9024 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4732 -0.0803 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 0.4778 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 0.2541 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 3.2715 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 -2.4586 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 -2.0627 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8984 0.2423 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7063 1.9645 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2253 1.3518 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 3.1513 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 3.6979 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1837 2.9207 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 -3.3720 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 -2.1388 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 3.1001 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2848 -0.1063 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3209 1.3434 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 -0.2600 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 -0.4470 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 0.5399 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 -3.5560 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3799 -2.9734 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 -4.7095 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 -5.8970 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 -4.6398 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 -4.9663 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 0.7382 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -0.5201 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4862 0.6048 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 31 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3,4-dihydroxyphenyl)-4-hydroxy-2-(2-methoxypropan-2-yl)-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C26H26O7/c1-13(2)6-8-15-24-16(11-20(33-24)26(3,4)31-5)22(29)21-23(30)17(12-32-25(15)21)14-7-9-18(27)19(28)10-14/h6-7,9-12,27-29H,8H2,1-5H3
4.3 InChlKey
RPHQLJUSABDBEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=C(O2)C(C)(C)OC)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
