3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-4.0136 2.1731 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -1.5534 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 3.6248 -1.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 0.1855 0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -2.3015 -1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3162 0.7327 -1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 0.5507 -0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2612 1.1693 0.5079 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1965 -0.2420 0.0362 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5547 0.3383 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 1.8531 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 1.2919 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -0.2543 1.5787 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0950 1.7606 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -0.0167 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 2.6575 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 1.9083 3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6508 -1.7459 1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -0.0780 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 2.0994 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -2.4916 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 0.2437 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 -3.8188 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -4.9852 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 -3.9100 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 0.4532 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8583 0.3552 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 -0.1156 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 0.4235 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 -0.3140 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 1.8045 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 2.9246 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 0.1880 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -0.7418 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 0.9787 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7203 2.9965 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 1.7403 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1219 1.5260 4.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -2.1015 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2115 -1.9659 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -2.3565 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 0.6284 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 -1.0709 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.4439 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 3.0404 -2.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -0.4845 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 1.2493 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 -3.8691 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 -5.0110 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6799 -5.9402 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -4.9014 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 -3.8562 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 -3.0831 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -4.8487 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9433 1.0868 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6257 0.5718 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0175 -0.6574 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 21 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C21H30O6/c1-11(2)20(23)27-19-17(12(3)8-7-9-25-15(6)22)13(4)10-16-18(19)14(5)21(24)26-16/h11-12,16,18-19H,5,7-10H2,1-4,6H3/t12-,16+,18+,19+/m0/s1
4.3 InChlKey
XHBHYMSLBWDFRZ-ZLKDORHNSA-N
4.4 Canonical SMILES
CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C(C)C)C(C)CCCOC(=O)C
4.5 lsomeric SMILES
CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(C)C)[C@@H](C)CCCOC(=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
