3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-1.5000 -0.9053 -0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 -1.0338 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 3.5587 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 4.2602 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -2.1136 1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 -0.6460 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 0.5693 -0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9151 1.9553 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5397 -0.5105 0.2845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 0.2019 0.2302 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0084 -0.0922 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3620 2.3581 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3340 1.2880 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 0.6646 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 3.1012 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 1.3810 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 -1.9377 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 2.6764 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 1.4720 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 2.8142 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.3748 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 -2.0055 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0906 -1.2108 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 -3.0720 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9044 -2.2196 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -3.1515 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 -3.9032 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 -3.8740 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 1.8415 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.5807 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -0.0186 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.0923 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 3.2981 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 2.5542 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 1.5765 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 1.2428 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 0.8723 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 -0.2559 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 1.4644 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -1.9640 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -2.4541 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -2.5632 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 3.3753 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 -0.2479 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 -0.2555 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3016 0.7589 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0936 -1.8607 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -3.1776 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8646 -2.3603 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 -2.2520 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -3.2686 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -4.0097 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -4.7077 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 -4.3454 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 -4.4473 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -2.8637 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 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 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 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
4. 国际命名与标识
4.1 IUPAC Name
[(4S,4aR,5R,6R,8aR)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H28O6/c1-7-11(2)21(25)28-20-17-12(3)10-26-19(17)18(24)15-8-9-16(27-14(5)23)13(4)22(15,20)6/h7,10,13,15-16,20H,8-9H2,1-6H3/b11-7-/t13-,15-,16+,20+,22+/m0/s1
4.3 InChlKey
ZBEIDAHTEHJVBJ-HMAFTSSZSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)[C@H]3[C@]1([C@H]([C@@H](CC3)OC(=O)C)C)C)OC=C2C
4.5 lsomeric SMILES
-
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
