3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
1.9057 -0.1729 -1.1881 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 2.4646 0.7845 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 1.0053 -1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 3.1669 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 -2.3686 1.4316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 0.8420 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 -1.3806 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6152 -0.9682 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 -3.5391 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 0.0726 0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0696 1.1466 0.5126 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4702 0.7025 0.9564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2670 0.8603 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8813 -0.5715 0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0509 2.2774 0.8213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5409 2.4136 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 -1.1548 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -1.6803 0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3557 -1.0345 0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4834 1.8407 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 -0.3195 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 1.4092 1.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5690 0.2371 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6347 2.3777 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 0.1797 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 -1.5480 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 -2.1847 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.1653 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 2.4796 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7117 2.9047 -2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 0.1921 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 -2.1750 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6538 -0.9841 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5787 -2.6209 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0681 -2.7044 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1427 1.3349 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 0.4671 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6174 2.5256 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 2.4376 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 3.3211 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -0.9056 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -1.9772 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -2.4182 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 2.6962 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 2.2157 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 0.4917 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -1.1829 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -0.5861 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0208 1.2101 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 -2.5597 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 -1.6005 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0702 -0.9028 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 -3.1005 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -3.2314 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -1.8803 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 -1.3003 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 1.8499 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 2.1496 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3620 3.5145 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 2.8528 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 2.3101 -3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 3.9543 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 1.0679 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 -3.0379 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5416 -2.5496 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3428 -3.6972 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4134 -1.9581 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 23 2 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 32 2 0 0 0 0
27 53 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 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 35 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
4.2 InChl
InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
4.3 InChlKey
WJOHZNCJWYWUJD-IUGZLZTKSA-N
4.4 Canonical SMILES
CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C
4.5 lsomeric SMILES
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
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
