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
1.6585 -0.0139 -1.1529 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 0.6338 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 1.9056 -1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -2.3836 1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2926 -1.6849 -1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 -2.9548 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 0.4971 -1.8407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -0.5156 0.5794 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6041 0.8208 0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8932 0.6845 0.9688 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6877 -0.0980 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6567 -0.4142 0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2580 0.8930 -1.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9096 1.4644 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 -1.5821 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8793 -1.7511 0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1819 -0.4982 0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5954 2.0527 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 -1.0035 2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0633 1.9843 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 1.7729 -0.0574 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.4745 -1.2600 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 0.9140 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -0.9998 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -1.4729 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4935 -1.8686 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4850 1.5882 -0.4295 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.8333 3.0211 0.7967 C 1 0 0 0 0 0 0 0 0 0 0 0
4.8146 1.2273 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 -1.1668 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4880 0.2080 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 1.4729 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 0.3985 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 0.4738 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 1.2007 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 2.5573 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 -2.5514 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -1.3301 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -2.4363 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 2.4319 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 2.7839 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -2.0200 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -1.0233 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -0.3543 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 2.9682 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 1.7757 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 -0.5027 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 -0.8223 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2613 -2.0783 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 -2.5090 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 -3.2333 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 -1.1321 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 -2.2416 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1026 1.4127 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8694 2.4614 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 0.7277 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 3.9215 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 2.9475 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 3.1584 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1968 2.2406 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -1.9169 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7935 -3.3053 0.2760 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 3 21 13 27 13 28 13
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-di((113C)methyl)-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/i1+1,2+1,20+1
4.3 InChlKey
YNDXUCZADRHECN-NULWQFMMSA-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](C3([C@H](C1CC4C2(O[13C](O4)([13CH3])[13CH3])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
