3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-3.8256 -0.1781 0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 0.5065 -1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 -1.4964 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4329 -0.4163 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9651 -1.5261 -0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -0.9765 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4910 -0.3566 1.4541 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1979 0.0520 -0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5701 1.2780 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 0.9392 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 1.6756 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 2.0038 -1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8022 -1.8409 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 1.1224 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -1.2041 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 2.4734 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 2.8777 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 0.7188 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 -3.0052 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -0.0855 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 -1.1441 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2736 -1.4176 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -1.5527 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 -1.0658 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 -0.4942 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 0.6806 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 1.6281 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 2.9082 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 0.2347 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 1.7014 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 1.6621 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2494 3.1978 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 2.9828 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 3.7043 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 3.2277 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 2.6377 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8767 1.0043 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 1.6104 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 0.1216 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -3.4414 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -3.5484 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 -1.0057 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 0.5062 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 -1.9971 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 -1.9990 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5610 -0.4746 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 38 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 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3aS,4R,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate
4.2 InChl
InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9?,13-,15-,16+/m1/s1
4.3 InChlKey
QKUFZFLZBUSEHN-MCJOIMHTSA-N
4.4 Canonical SMILES
CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C
4.5 lsomeric SMILES
CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)C(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
