3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.5294 0.0962 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4269 1.1246 -0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 1.8108 -2.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 1.2177 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6947 -2.9546 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 0.1414 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -3.2196 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 1.7279 1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 1.0586 -1.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.5518 -0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2334 1.5801 -1.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7082 -1.3101 0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4412 -0.7118 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 -1.7137 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 1.0625 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 0.7580 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4219 -2.0875 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 2.9552 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 -1.5564 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 -0.6811 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 -1.8352 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -1.0769 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 -2.5174 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -0.3497 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 1.6800 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 2.1290 3.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 0.8330 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 1.2874 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5752 -1.0523 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 -0.6033 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 -1.5732 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 -2.7509 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 1.8210 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 0.2060 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 1.3588 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 -3.1435 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 3.4952 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 3.5935 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 2.8845 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -0.9664 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -1.2380 2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4884 -2.6121 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 1.9547 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 2.4838 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 0.4859 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -1.0170 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 2.9638 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 2.4630 3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 1.2953 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 1.8361 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 0.4209 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 1.9537 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2E,8R,10R,11R)-8-acetyloxy-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
4.2 InChl
InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18-,19-/m1/s1
4.3 InChlKey
GSADBENAXUTZTK-RRRPBPPSSA-N
4.4 Canonical SMILES
CC(=O)OCC1=C2C(CC(C3(CCC(O3)(C=C2OC1=O)C)O)(C)O)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OCC1=C/2[C@@H](C[C@@]([C@]3(CC[C@](O3)(/C=C2/OC1=O)C)O)(C)O)OC(=O)C
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
