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
-3.1091 1.7328 1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 0.2490 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 3.3845 1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 2.3614 -3.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 -4.1720 -2.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 -4.1377 0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 1.2062 -3.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 -2.0519 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9099 1.4087 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 0.0948 -0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6320 0.5264 0.8272 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4470 0.8340 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 1.7529 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -1.4042 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 1.6209 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 0.7628 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 1.5482 -0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0420 0.7616 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 2.6193 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 2.5433 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 1.8211 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 -2.0874 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3368 -2.1045 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 0.0711 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 1.7303 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5795 0.7750 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 2.0144 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9761 -0.2738 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -0.8906 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 -3.4880 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -3.4709 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 0.5448 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7074 2.2318 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2759 -0.0564 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2690 -4.1711 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 -1.6676 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -1.1233 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6415 1.1964 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6683 -0.4038 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.8595 2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -0.5797 3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 0.2359 4.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7104 -1.0849 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 0.5220 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 -0.2249 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1021 0.0522 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 2.2843 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 3.3326 2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 2.8250 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 1.0903 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 -1.5695 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -1.5719 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 2.8325 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 -1.2538 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9792 3.2116 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9992 -0.8667 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -5.2493 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 3.9466 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 -2.1070 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 -2.5456 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6927 -0.5837 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 -0.4740 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 -3.5438 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -3.4991 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8692 1.8835 -3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7755 -2.0744 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9871 2.3293 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 0.5657 4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -0.3539 5.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 1.1284 4.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 -0.2831 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 -1.4286 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -1.9068 3.5506 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 17 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 58 1 0 0 0 0
4 25 2 0 0 0 0
5 30 1 0 0 0 0
5 63 1 0 0 0 0
6 31 1 0 0 0 0
6 64 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 37 1 0 0 0 0
8 66 1 0 0 0 0
9 38 1 0 0 0 0
9 67 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 44 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 31 1 0 0 0 0
22 51 1 0 0 0 0
23 30 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
26 32 2 0 0 0 0
27 33 1 0 0 0 0
27 53 1 0 0 0 0
28 34 2 0 0 0 0
28 54 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
30 35 1 0 0 0 0
31 35 2 0 0 0 0
32 39 1 0 0 0 0
33 38 2 0 0 0 0
33 55 1 0 0 0 0
34 38 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
36 40 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
39 61 1 0 0 0 0
40 41 2 0 0 0 0
40 62 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C34H30O9/c1-16(2)3-8-22-25(38)13-27(40)32-28(41)15-29(43-34(22)32)23-12-24-30(14-26(23)39)42-33(17-4-6-19(35)7-5-17)31(24)18-9-20(36)11-21(37)10-18/h3-7,9-14,29,31,33,35-40H,8,15H2,1-2H3/t29?,31-,33+/m1/s1
4.3 InChlKey
LERWTIGGXDMTNB-MXNXAHDOSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC4=C(C=C3O)OC(C4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)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
