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
1.4587 0.1166 -1.2067 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 2.6666 1.5294 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 0.4613 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4861 2.2801 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 -2.8087 0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -0.6757 1.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3251 -2.6106 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 0.4455 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -0.6448 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6492 0.6328 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7968 0.3557 1.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8780 -0.0076 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4716 -0.5879 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9569 1.2530 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5116 1.5850 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 -1.5420 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 -1.8555 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9970 -0.8420 0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5759 1.6733 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -1.4082 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 1.4442 1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0465 -0.9363 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 1.7773 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6693 0.5295 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 -1.6455 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 -1.6461 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0155 -2.1985 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 1.7168 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 2.7106 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 0.9339 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 -1.2457 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.0729 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 1.0863 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 -0.1286 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 1.1695 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 1.3785 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 2.6332 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -1.0576 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 -2.4951 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -2.3326 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 2.2895 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 2.2709 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 -0.8557 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -2.3782 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 -1.6085 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 1.0165 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 -1.2958 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 -2.7160 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 -1.5655 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -2.6388 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -3.5196 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5381 -3.0012 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 -2.0364 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 1.2917 -2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5391 1.0881 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 2.7111 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 2.7739 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 2.3481 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 3.7281 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1629 1.9128 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0991 -1.8783 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7132 -1.9250 -1.4364 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 23 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 51 1 0 0 0 0
6 22 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 22 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 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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/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
4.3 InChlKey
FEBLZLNTKCEFIT-VSXGLTOVSA-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]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](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
