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
1.5886 0.4227 -1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 0.6258 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 2.1967 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 -2.7860 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 -0.9043 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 -2.5348 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3864 1.0314 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3843 -0.6820 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5671 0.5920 0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8800 0.2984 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7639 -0.0396 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6048 -0.4536 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9017 1.0724 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4767 1.3801 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 -1.3850 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 -1.6892 -0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1315 -0.7066 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6098 1.6058 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 -1.6438 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 1.3769 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 1.9030 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 -1.0170 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 0.6436 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -1.6920 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 -1.3051 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -2.1367 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 1.8921 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 2.9702 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 1.1958 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 -0.7594 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 0.5283 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4965 1.1933 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -0.3286 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 0.8354 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 1.0185 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 2.4512 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -0.7600 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 -2.3326 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 -2.0104 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 2.0713 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 2.3232 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 -1.2281 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -2.5967 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5503 -1.8830 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1924 0.8016 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 2.3467 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 -1.4948 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -2.7365 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -1.6288 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 -2.2674 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -3.4259 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 -3.0003 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -1.8178 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 1.6266 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 1.1566 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 2.8654 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5570 3.0021 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 2.7648 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 3.9670 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1973 2.1589 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3181 -1.2494 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 -1.7832 -1.7763 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-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
4.3 InChlKey
YNDXUCZADRHECN-JNQJZLCISA-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
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)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
