3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
0.4872 0.5911 2.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 1.6662 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 3.3166 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -0.0077 0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -2.4950 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 1.5623 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 -1.7957 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -4.1603 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6383 0.4178 0.0463 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6637 -0.3335 -0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8826 0.1373 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3351 1.9432 -0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4429 1.2313 1.3920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7210 2.4426 0.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5789 2.8686 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 -1.0662 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 -0.0524 -0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6007 -1.8783 -0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7235 0.2308 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1230 -1.8767 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9847 -2.5281 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 0.4780 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 2.2620 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 0.7937 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 -0.7767 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1141 4.2646 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 3.1189 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 -0.8308 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 -0.9423 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 -3.6355 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 -0.7758 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 -4.1701 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 0.0214 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 1.9718 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 3.0260 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 -1.6435 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 -0.7314 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -1.0837 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -2.0770 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 0.8420 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 -0.7991 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -2.6253 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 -2.5035 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -3.5883 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 2.8328 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 2.3595 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 0.3991 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 0.7322 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 4.7989 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 4.8925 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 4.1846 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 3.5310 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 2.2179 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 3.8440 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 2.5508 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 2.8713 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3964 -1.7689 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 0.0505 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 -0.9268 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -1.5217 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 0.2195 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 -4.3885 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -5.0967 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0324 -3.4429 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 14 1 0 0 0 0
3 56 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 22 2 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 11 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 16 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 24 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,5S,8S,9S,10S,11R,15S)-3-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
4.2 InChl
InChI=1S/C24H32O8/c1-11-14-8-15(31-12(2)25)17-22-10-30-24(29,23(17,9-14)19(11)27)20(28)18(22)21(4,5)7-6-16(22)32-13(3)26/h14-18,20,28-29H,1,6-10H2,2-5H3/t14-,15-,16+,17+,18-,20+,22+,23+,24-/m1/s1
4.3 InChlKey
FKKSXNLVJJDMAR-PIMILLJQSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(=C)C5=O)OC(=O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)O)(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
