3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
4.1649 -1.1522 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7715 0.5692 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -1.6645 -1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4942 0.1835 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.9043 0.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -2.6717 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -1.5675 -2.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0741 -1.2586 -2.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6091 -0.6365 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3274 2.6288 1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 -1.3773 -1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 3.1746 -2.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 2.7282 -3.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0385 1.4031 -0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0735 -0.3599 1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -1.7721 0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8108 -0.8470 0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8903 -1.8828 -0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7012 -0.8748 1.8505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2556 -0.7228 2.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3659 -1.7951 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -2.8858 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7687 -0.0748 -0.7373 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8111 -0.5508 -1.7495 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0756 -1.0660 -1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5779 -0.0477 -0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4460 0.4123 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3347 0.9531 2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9021 1.5381 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 2.3630 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -1.8950 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 2.4619 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -1.7866 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 2.7763 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5525 2.2375 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 2.8664 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 2.3275 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 -1.0698 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0311 2.6419 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 -0.8796 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9936 0.1831 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7366 -1.7646 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2898 0.3611 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0330 -1.5866 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8096 -0.5239 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -0.8136 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 0.1582 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -2.8926 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 -1.8129 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -0.8136 3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 -1.6787 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 -2.7787 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 -3.8639 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -2.9346 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 0.4353 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0778 0.2874 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 -2.0463 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0217 0.8020 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1140 -0.4192 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -0.7820 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 0.1422 3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1743 0.2644 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 0.9482 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7266 1.2219 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 1.8818 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9328 -1.8615 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5929 2.6858 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 3.0660 2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 -0.3999 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2308 -1.4007 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6073 3.3350 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0464 -2.2861 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 2.9501 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 1.9889 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 2.1518 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -0.5682 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 3.2919 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 2.5388 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5911 0.8764 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 -2.6172 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4274 -2.2856 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5171 1.9087 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2613 -1.0643 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 60 1 0 0 0 0
4 19 1 0 0 0 0
4 61 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 31 1 0 0 0 0
7 24 1 0 0 0 0
7 66 1 0 0 0 0
8 25 1 0 0 0 0
8 69 1 0 0 0 0
9 26 1 0 0 0 0
9 70 1 0 0 0 0
10 29 1 0 0 0 0
10 71 1 0 0 0 0
11 31 2 0 0 0 0
12 36 1 0 0 0 0
12 77 1 0 0 0 0
13 39 1 0 0 0 0
13 78 1 0 0 0 0
14 43 1 0 0 0 0
14 82 1 0 0 0 0
15 45 1 0 0 0 0
15 83 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 38 2 3 0 0 0
33 72 1 0 0 0 0
34 36 1 0 0 0 0
34 73 1 0 0 0 0
35 37 2 0 0 0 0
35 74 1 0 0 0 0
36 39 2 0 0 0 0
37 39 1 0 0 0 0
37 75 1 0 0 0 0
38 40 1 0 0 0 0
38 76 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 79 1 0 0 0 0
42 44 2 0 0 0 0
42 80 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,4S,5S)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-2,4-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H38O15/c31-12-22-25(38)27(40)28(41)30(44-22)45-29-24(37)16(13-43-23(36)6-3-14-1-4-17(32)19(34)9-14)11-21(26(29)39)42-8-7-15-2-5-18(33)20(35)10-15/h1-6,9-10,16,21-22,24-35,37-41H,7-8,11-13H2/t16-,21+,22-,24-,25-,26+,27+,28-,29+,30-/m1/s1
4.3 InChlKey
RLDLKEDIAQSCSB-FUWKVUJCSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OCCC2=CC(=C(C=C2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O
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
