3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.1804 1.3684 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 2.0487 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 -0.6628 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 1.5882 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 -0.8927 0.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4546 0.1698 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6809 -0.2843 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9562 -2.2324 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.0896 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -2.5600 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1222 -1.3686 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 1.1723 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 -0.8372 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 1.0794 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 -1.7906 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 2.2662 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 1.0548 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -0.0915 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 0.4131 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 -0.3512 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 -0.9386 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 0.2260 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 -0.3716 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 -3.0226 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 -2.2030 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 -3.0677 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -3.2792 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -0.6776 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8384 -0.3384 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0889 -1.9105 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 -2.3028 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -2.5863 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 -1.0533 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 2.8770 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 2.9339 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 1.9967 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 1.9581 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -0.5820 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 -0.7261 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 -1.2914 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 0.2098 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 0.2157 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 14 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 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-4-[(3S,3aS,7aS)-3,6-dimethyl-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-7-yl]pent-3-enoate
4.2 InChl
InChI=1S/C16H22O4/c1-9-5-7-12-11(3)16(18)20-15(12)14(9)10(2)6-8-13(17)19-4/h6,11-12,15H,5,7-8H2,1-4H3/b10-6-/t11-,12-,15-/m0/s1
4.3 InChlKey
YVXVQMWUXKMTIT-VBCXXGINSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CCC(=C([C@H]2OC1=O)/C(=C\CC(=O)OC)/C)C
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
