3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.2335 0.8658 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 0.0706 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 -2.5392 1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 1.0755 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -4.1476 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 1.5324 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 2.0017 -0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0465 1.5471 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 2.8026 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 0.7161 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6163 0.3014 -0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9304 1.7147 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 -0.9991 -0.6524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8244 -1.3349 0.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2203 2.7861 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 -0.7323 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -1.5870 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -2.2256 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 -1.2356 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 -3.1063 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 0.7573 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -2.5537 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 0.4381 0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6362 1.6944 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1968 -0.1949 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 2.3523 2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 1.3798 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 2.3932 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 3.4586 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5619 3.4251 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 0.5154 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 1.2812 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 2.1042 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -0.9264 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 -0.5900 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 2.1772 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 3.6980 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 3.0666 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5703 -2.5937 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7183 0.3919 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3147 -1.3649 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 -2.2021 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2678 -0.5315 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 -1.8920 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -3.4807 -2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -0.2948 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9832 2.4290 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 1.4277 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 0.4991 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0537 -0.4960 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8166 -1.0858 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7452 2.7353 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 1.6445 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 3.1971 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 40 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C20H28O6/c1-6-11(2)17(21)25-15-10-19(5)7-8-20(23,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h9,11,14-16,23H,4,6-8,10H2,1-3,5H3/b12-9-/t11-,14+,15+,16-,19-,20+/m0/s1
4.3 InChlKey
SELGDXXHEJAXKW-GCPATDCFSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(CC[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
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
