3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.7333 -0.4903 2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8080 -1.1768 -0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 1.8796 -2.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -1.8767 -2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -2.8177 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 0.4213 1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 0.2423 1.7184 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4355 -0.5196 0.7414 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6908 1.7311 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -1.8552 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 2.4413 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 -1.7522 -0.9754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4286 2.3609 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 -0.9323 -2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 2.9607 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 2.0117 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 1.2602 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 -1.3605 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 0.3699 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 -0.8447 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -1.6292 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 0.7782 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5712 0.0001 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 -1.2019 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 -0.1462 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 0.0158 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 2.0618 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7469 2.0267 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 -2.4117 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 -2.4302 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 2.0200 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 3.4979 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -2.7722 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1317 2.9127 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 1.3238 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7053 0.1228 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 -0.9629 -2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -1.3157 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 3.8995 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 3.2093 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 0.6619 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 2.0017 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 1.7192 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 -1.8005 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 -3.2095 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 1.2725 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 45 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,8S)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
4.2 InChl
InChI=1S/C18H22O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h8-10,15-16,20-21H,2-7H2,1H3/t10?,15-,16-/m0/s1
4.3 InChlKey
YXPSTSCHAVSCKS-OSNLWWKQSA-N
4.4 Canonical SMILES
CC1C[C@H]2[C@@H](O2)CCCCC(=O)CC3=C(C(=CC(=C3)O)O)C(=O)O1
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
