3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
1.2826 -1.5275 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 -1.0461 0.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 2.2140 -0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -3.6949 -2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -1.2317 1.6081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 1.9852 -2.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0254 -1.0925 -2.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2943 1.8844 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -1.7411 0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5441 -1.3893 1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4378 -0.8206 -0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5863 -0.2815 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 -3.0572 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 -0.5040 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 1.0314 2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 0.6800 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 -2.8518 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 2.0360 0.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2359 2.3348 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 1.2309 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 -4.2797 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 1.9969 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 0.7244 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6884 -0.7599 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 0.2303 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2576 2.1648 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 0.1925 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 1.0588 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 2.3657 -2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 2.1477 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -1.7851 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9618 -2.2925 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 0.0836 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 -0.0796 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 -0.6717 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 -1.3776 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 2.8223 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 2.4706 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 3.2825 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 0.4584 2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 -5.1756 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -4.4096 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 1.6936 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 2.0604 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 3.0125 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 1.1130 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 1.3755 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4526 -0.2628 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 0.9272 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 0.3805 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4643 0.9867 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 2.4084 -3.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 1.5285 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 3.3099 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 3.1111 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 2.2477 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -1.0945 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5770 1.8954 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 27 1 0 0 0 0
7 57 1 0 0 0 0
8 30 1 0 0 0 0
8 58 1 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 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 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
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1
4.3 InChlKey
XYPJAWWDSQFSQA-RTZOPMFNSA-N
4.4 Canonical SMILES
CC1=CCC(C(=CC2C(C(C1)OC(=O)C(=CCO)CO)C(=C)C(=O)O2)C)OC(=O)C
4.5 lsomeric SMILES
C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2)/C)OC(=O)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
