3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-1.6742 -3.8053 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6306 -4.3354 -0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 -0.1360 2.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 0.1845 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 -1.6815 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 2.0356 -0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 1.8918 1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 4.3264 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -0.4321 -2.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 5.6013 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 3.0239 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 -2.3990 -0.7366 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8354 -3.0519 -1.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0517 -2.0094 0.6711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3269 -2.8467 0.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9789 -3.0769 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6558 -1.6575 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -0.5021 0.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2368 -2.1758 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 -0.9469 2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 1.5986 0.7396 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1123 2.2527 0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6186 -1.0267 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 3.7754 0.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3635 3.4436 -0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0520 4.2016 -0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8279 -1.1620 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 3.7655 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 -0.6006 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 -0.6564 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4319 -1.6387 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2503 0.2731 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6288 -1.6914 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4471 0.2202 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6363 -0.7621 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0710 -2.8933 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2544 -2.2897 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 -3.8152 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7015 -2.2897 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -2.1220 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -0.6229 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 -0.1949 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -2.7303 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 -4.4358 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 -0.4730 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 1.8535 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 1.8627 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 4.2017 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 3.6955 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 4.0227 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 2.2310 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 3.4688 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 4.8305 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 -1.7030 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 3.9507 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 5.7688 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -0.0455 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 3.2400 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 -2.3948 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 1.0464 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7786 -2.4589 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2319 0.9437 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5687 -0.8039 1.7206 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 16 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 24 1 0 0 0 0
8 55 1 0 0 0 0
9 23 2 0 0 0 0
10 26 1 0 0 0 0
10 56 1 0 0 0 0
11 28 1 0 0 0 0
11 58 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
4.3 InChlKey
SCIGYBYAZUFDLA-LUVHZPKESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)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
