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
0.6927 -2.4103 1.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -0.5491 -0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 -0.2086 -2.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -1.1118 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -3.0541 1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 1.0020 0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 1.4700 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8475 -2.0004 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8020 -0.4806 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4120 2.3609 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4022 3.6801 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 -1.7055 0.8740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7492 -0.9789 1.1354 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8639 -1.5863 -0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4672 -1.1395 -1.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2283 -0.3710 -0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5548 -1.8669 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 -0.5539 -0.8198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2426 -0.3278 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 0.0344 -2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -0.2041 -0.4884 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4064 0.4518 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5472 -0.8782 0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7357 0.0833 0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0641 1.9663 0.0800 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3605 1.4252 0.6873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8251 0.0908 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 3.2458 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7909 0.9214 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2345 0.6789 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7014 -0.6143 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1340 1.7423 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0679 -0.8440 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5004 1.5126 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9674 0.2194 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 -0.4150 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -2.5615 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 -2.0337 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 0.6915 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -1.0077 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -1.9668 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 0.3638 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 -0.0779 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 0.5477 -3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 -3.1061 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 0.0116 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3668 -1.2696 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1286 0.2235 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 2.1866 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 1.3064 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -0.8405 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0129 -1.6742 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 3.0628 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 4.0411 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4778 -0.6337 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5055 2.4839 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5333 1.8564 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 4.4918 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0409 -1.4750 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7880 2.7569 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4326 -1.8513 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2010 2.3405 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0314 0.0405 -0.1780 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 22 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 45 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 22 2 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 24 1 0 0 0 0
9 55 1 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 44 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 47 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 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 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)-2-(hydroxymethyl)-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-5-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
4.3 InChlKey
BSYHSWKTXMTFNF-NTLZGZQOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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
