3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
3.8310 0.5554 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 0.9454 -2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 -1.1649 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -0.9145 -0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0305 -1.5612 0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 1.0349 -0.8178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0769 0.2508 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 0.4911 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -1.2232 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 -0.0149 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 -1.9624 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 2.5143 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 -0.0388 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 -0.3897 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5359 -1.3604 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0123 -1.2421 2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 1.0419 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 -0.3027 -0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4679 -0.8743 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 1.1211 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 -1.3650 -2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 1.5557 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3766 0.6546 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 -0.7777 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 3.0265 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 0.3062 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 0.7444 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -1.7489 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -1.2920 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -3.0065 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -1.9958 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 2.9599 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 2.6634 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 3.0881 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -0.1909 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -1.9853 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9831 -1.7211 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 -0.9752 3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 0.6547 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 1.9179 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6671 1.3987 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 1.2933 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 -0.2992 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -0.9122 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2828 1.7854 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 1.1923 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 -0.4006 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -1.5967 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 -2.1403 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4137 0.9524 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 3.5579 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 3.2555 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 3.4181 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 14 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 30 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
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3/b13-9+/t15-,20+/m1/s1
4.3 InChlKey
BNEONHJMPXMLIV-TWSSUNLLSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC(C1)C=C(C)CCCC(C)(C2=CC(=O)C(O2)(C)C)O
4.5 lsomeric SMILES
CC1=CC(=O)O[C@@H](C1)/C=C(\C)/CCC[C@@](C)(C2=CC(=O)C(O2)(C)C)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
