3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-0.0331 -0.6019 1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 1.6684 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8938 2.0067 1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3728 1.9139 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 0.3284 -0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -0.8063 -0.4161 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2905 -0.8548 -1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6089 -1.2376 0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2517 -0.2312 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -2.2237 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 0.0219 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 0.4709 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -0.8540 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 0.7010 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 0.9587 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 1.2669 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -2.1868 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4549 0.4210 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -1.7783 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 0.7300 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 -1.4398 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -0.1753 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 -2.5999 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 1.6523 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9714 2.8496 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -1.6364 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 -2.3173 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 -2.6587 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -2.9106 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9683 -0.2003 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 1.3165 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5581 0.7098 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 0.4009 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 1.1173 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 -1.8807 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 1.1592 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 -2.7682 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0539 -2.1499 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 -2.5848 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 -2.9550 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0793 2.3861 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3591 1.7749 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 3.3842 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 3.5102 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2555 2.6193 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,3aS)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
4.2 InChl
InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19-,20-/m1/s1
4.3 InChlKey
SOLJFAQVSWXZEQ-TVNIXMEMSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@@H](OC2=CC(=O)C(=C[C@]12CC=C)OC)C3=CC4=C(C=C3)OCO4
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
