3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
5.4544 2.7540 -1.1637 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 -0.4209 -1.1586 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 -0.5535 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -2.2240 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9389 2.7771 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 0.8437 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6907 -0.8043 -1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 0.6451 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5961 -0.6511 0.6959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8671 -0.4037 1.0948 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7982 0.0296 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5703 0.4041 -0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4938 -1.4872 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 -1.1455 1.1404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7424 1.4185 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 1.6731 -0.4638 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1159 0.6227 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5865 -1.7439 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 1.5241 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 -0.7298 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 -1.5524 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 1.0115 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 -1.8460 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 1.2100 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 1.5706 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2737 1.0932 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.1839 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 2.1853 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -1.8075 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -2.8652 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6864 -0.3439 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 -1.1955 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 0.1623 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -1.1868 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -2.5568 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 -0.9615 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 0.8527 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 2.3830 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 2.0001 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -2.2786 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 -2.3875 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 1.7588 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0987 1.0464 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 2.4836 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 -1.0541 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -2.5392 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3653 0.6870 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 2.2649 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 1.5023 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 1.3446 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 2.6186 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 3.5398 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 1.4407 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 1.6984 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3137 -2.1509 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 3.0150 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 1.9016 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 -2.7884 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 -1.4795 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5019 -1.1059 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -3.8697 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 -2.9217 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 -2.5924 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 22 2 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 13 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 14 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
13 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 20 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 21 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 21 1 0 0 0 0
20 27 2 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 31 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 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)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
4.2 InChl
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
4.3 InChlKey
MUQNGPZZQDCDFT-JNQJZLCISA-N
4.4 Canonical SMILES
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CCl)C)O)F
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
