3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-6.1250 -1.5145 -1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -1.1435 1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7669 -0.4032 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 -0.6504 3.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 -3.1834 -2.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 2.1860 -0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 2.7282 -1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5529 1.0141 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 4.0884 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -1.0917 -1.1244 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5106 -0.1428 -0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2044 -2.2869 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 -1.9762 -0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9608 -1.5334 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 -1.9072 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 -1.8251 0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8530 -1.9782 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 1.3006 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 -0.6825 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 -1.3970 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -2.1992 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 -1.4588 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 -3.2591 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4837 -1.1570 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0113 -1.0646 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 2.0417 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 0.2251 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 -1.6527 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 2.0453 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 2.7243 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 0.9271 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -0.9508 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 2.7318 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 3.4104 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3864 0.3390 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 3.4142 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 -0.4384 3.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 2.7140 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 2.0066 -2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -0.6144 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -0.2094 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 -3.1347 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8649 -2.6554 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9685 -1.1152 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1266 -0.8352 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 -2.5357 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 -2.8161 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 1.3618 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3910 1.8343 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -2.5770 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6528 -1.3302 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 -4.1461 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -3.3713 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 0.6448 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 -2.6568 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2513 1.5111 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0977 2.7260 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -4.0098 -3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3676 -1.4209 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0650 3.9366 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -0.0201 4.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 -1.3818 4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 0.2977 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2956 0.4519 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 4.4978 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 2.1301 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 2.8249 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 3.7197 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 0.9359 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 2.4372 -3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 2.1086 -3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 37 1 0 0 0 0
5 23 1 0 0 0 0
5 58 1 0 0 0 0
6 31 1 0 0 0 0
6 38 1 0 0 0 0
7 33 1 0 0 0 0
7 39 1 0 0 0 0
8 35 1 0 0 0 0
8 64 1 0 0 0 0
9 36 1 0 0 0 0
9 65 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 40 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 25 1 0 0 0 0
16 47 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 24 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
30 34 2 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 36 2 0 0 0 0
34 36 1 0 0 0 0
34 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3
4.3 InChlKey
PYLYQTVVQXPBIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC(=C(C=C5)O)OC
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
