3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-2.1890 -0.1965 -1.7993 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9501 -0.5090 -1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -2.0090 0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 2.6711 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 1.2978 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 2.7949 -0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9290 -0.3942 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 0.6500 0.3856 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3523 -0.5578 0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7364 -0.9487 -0.1636 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6669 0.0732 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6474 0.2519 -0.5895 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7317 -1.0989 1.1950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3329 -1.7043 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 1.2402 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 1.4887 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9229 0.5108 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5595 -2.1905 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 1.7240 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 -1.8904 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -1.6634 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 1.1026 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 -0.8403 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 1.1778 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 1.4375 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1989 1.8742 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -2.8179 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2230 -1.3628 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -1.1272 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 1.1561 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 -0.1398 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1357 -0.3140 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -1.2715 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.8471 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -2.1625 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -2.5113 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9690 0.5676 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 2.1827 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 1.7217 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -2.9760 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -2.6221 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 1.3566 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 2.0098 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 2.6395 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2907 -1.5595 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -2.8172 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 0.6682 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5607 1.1741 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3599 2.2276 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 2.4173 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 3.3992 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3619 2.4437 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 1.2163 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 -3.7462 -1.3990 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3850 -2.5913 -2.6960 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2001 -3.0056 -1.4709 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6488 -0.6244 -0.4111 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8386 -2.2631 -0.9902 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3323 -0.9801 -2.1171 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -2.0989 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 1.8711 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 3.3076 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 22 2 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
23 29 2 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 30 2 0 0 0 0
25 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
M ISO 6 54 2 55 2 56 2 57 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-bis(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
4.2 InChl
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15?,16?,17-,19+,21-,22-,23-,24+/m0/s1/i1D3,2D3
4.3 InChlKey
YNDXUCZADRHECN-YOWSACAVSA-N
4.4 Canonical SMILES
CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1(O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)F)C)C([2H])([2H])[2H]
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
