3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-4.5060 1.6952 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -0.2531 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 2.4959 2.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 3.4110 -1.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 0.0543 -2.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -3.2642 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4079 -4.3073 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8008 -2.5932 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5190 -1.7827 2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 1.5816 0.5278 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1376 1.4489 1.2590 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1153 1.1823 0.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2147 2.2280 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 2.3282 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 2.6977 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3489 2.0411 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4581 -0.2859 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 1.0856 -0.7808 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1436 1.5373 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -0.2955 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6447 0.7474 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4088 0.9801 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 2.8447 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4042 2.5991 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6506 -1.1139 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 -0.8095 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 0.9898 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8357 -0.6944 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 -2.4656 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8969 -2.1611 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -2.9891 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 -1.4690 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.2879 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9520 -1.8368 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 -0.6558 2.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 4.4763 -2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3125 -1.4302 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5721 -4.7625 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3562 -2.9668 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 0.5592 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1197 0.6101 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0560 1.7342 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 3.3163 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 1.9993 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8767 3.4104 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 2.0336 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 3.5893 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 2.8776 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 1.7660 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 -1.0971 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 0.3504 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4956 3.6567 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -0.7201 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 1.9500 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8396 0.6349 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2160 -0.1738 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 3.2989 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7833 -2.4980 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3795 -1.7544 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 0.3251 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 -0.0019 -3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7038 -0.3302 3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 4.0983 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 5.1964 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 5.0117 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 -2.7322 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4650 -4.6633 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4785 -4.2759 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6742 -5.8318 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5947 -1.4129 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4682 -3.6066 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2095 -2.0921 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1546 -3.5634 -2.2520 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 20 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 57 1 0 0 0 0
4 24 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 61 1 0 0 0 0
6 29 1 0 0 0 0
6 66 1 0 0 0 0
7 31 1 0 0 0 0
7 38 1 0 0 0 0
8 34 1 0 0 0 0
8 39 1 0 0 0 0
9 37 1 0 0 0 0
9 70 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 15 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
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R)-6-[[(3S,4S,5R)-5-(3-hydroxy-4-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-(hydroxymethyl)-4-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C30H34O9/c1-35-24-7-5-17(11-23(24)34)29-20(13-31)19(15-38-29)8-16-9-26(37-3)28-21(14-32)30(39-27(28)10-16)18-4-6-22(33)25(12-18)36-2/h4-7,9-12,19-21,29-34H,8,13-15H2,1-3H3/t19-,20-,21+,29+,30-/m1/s1
4.3 InChlKey
SJZXYZSOMZHEJA-VTWHAPIESA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C(C(CO2)CC3=CC4=C(C(C(O4)C5=CC(=C(C=C5)O)OC)CO)C(=C3)OC)CO)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@H]2[C@@H]([C@@H](CO2)CC3=CC4=C([C@@H]([C@H](O4)C5=CC(=C(C=C5)O)OC)CO)C(=C3)OC)CO)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
