3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
2.7060 1.6901 -0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 1.3489 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 -1.6720 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0573 2.3369 -2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 -1.0228 1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 -2.6281 -1.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 1.5421 -0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 -2.7706 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 0.5974 -0.9724 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8700 0.4334 -0.5545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5223 1.3928 -0.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3224 -1.0001 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9524 1.3824 -2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 0.6856 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 1.8791 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -1.8525 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 -0.3952 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 -1.1439 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 -2.2267 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -1.7052 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 1.6598 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -1.0457 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -2.8029 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 1.8276 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -2.5300 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 2.7630 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 -3.1563 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 3.5648 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 2.8482 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -0.3760 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 0.6910 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 2.3680 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 -0.8671 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 1.0173 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 -1.6044 3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9490 -0.4380 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -2.5594 3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 -3.1071 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -0.9985 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 1.2936 -3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6361 2.2556 -4.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.5579 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 -2.0898 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -3.6681 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4071 -1.4770 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -2.3820 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 -3.8446 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3946 -3.7210 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 2.9121 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 4.1065 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 4.3043 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 3.5105 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 2.2625 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4S,5S,6Z,10Z,11aR)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(9-22)6-5-7-15(10-23)18(19)27-13(4)24/h7-8,10,16-19,22H,1,3,5-6,9H2,2,4H3/b14-8-,15-7+/t16-,17+,18+,19+/m1/s1
4.3 InChlKey
ICSRGCDFFKMLJW-BKCHSICMSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)C=O)CO)OC(=O)C2=C
4.5 lsomeric SMILES
CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(/[C@@H]1OC(=O)C)\C=O)\CO)OC(=O)C2=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
