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
1.4693 0.1412 -1.2069 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 2.6115 1.5969 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 0.4988 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4703 2.2819 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -2.8417 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -1.0468 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 -2.5581 -0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 0.4761 -1.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -0.6567 0.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6389 0.6151 0.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8058 0.3224 1.0476 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8691 -0.0060 0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4789 -0.5947 -0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9452 1.2314 1.0341 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4993 1.5473 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -1.5266 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6147 -1.8517 -0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0033 -0.8620 0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5886 1.6335 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -1.4546 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 1.3919 1.5326 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4659 1.8148 -1.1227 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.0366 -0.9395 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6794 0.5028 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -1.6935 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 -1.6382 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -1.7316 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 1.7752 -1.6410 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.6202 2.7670 -1.9637 C 1 0 0 0 0 0 0 0 0 0 0 0
4.7255 0.9236 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -1.2215 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 0.0889 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 1.0948 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 -0.1893 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 1.1254 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 2.5992 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 1.3130 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -2.4632 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 -1.0122 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 -2.3094 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5037 2.2555 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 2.2295 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 -2.4033 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -1.6994 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -0.9081 2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 0.9393 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -1.3373 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 -1.6604 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -2.7522 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -2.6249 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -3.6187 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -2.3692 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 -1.0646 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3449 2.7754 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 1.3610 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 1.1529 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 2.4327 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 3.7863 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 2.8143 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 1.8975 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -1.8349 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 -3.0626 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 51 1 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 62 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 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
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
24 30 2 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 31 2 0 0 0 0
26 50 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
M ISO 3 22 13 28 13 29 13
4. 国际命名与标识
4.1 IUPAC Name
(1S,8S,9S,11S,13S)-12,19-difluoro-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/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13?,14-,16?,17-,19?,21-,22-,23?,24+/m0/s1/i1+1,2+1,20+1
4.3 InChlKey
FEBLZLNTKCEFIT-SFFUNZARSA-N
4.4 Canonical SMILES
CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C
4.5 lsomeric SMILES
C[C@]12C[C@@H](C3([C@H](C1CC4[C@]2(O[13C](O4)([13CH3])[13CH3])C(=O)CO)CC(C5=CC(=O)C=C[C@@]53C)F)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
