3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.8515 -1.9098 0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 2.1524 -1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -0.6916 -0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0104 0.8368 -0.5434 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5454 -1.5214 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 -1.0944 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 1.1029 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 0.0816 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1574 -1.2391 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 1.5508 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -0.8885 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 -0.0102 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -1.2383 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 2.7129 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 1.1707 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -2.0024 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 0.9875 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 1.3195 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 -2.5879 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -1.4593 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -1.1325 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -2.3041 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.7080 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 -0.1044 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -1.7585 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 3.4785 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 2.3893 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 3.1826 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 1.7139 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 0.3941 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 -2.0772 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 -2.8635 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 1.9310 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 0.6439 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.1840 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
8 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one
4.2 InChl
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1
4.3 InChlKey
ZVMJXSJCBLRAPD-DZGCQCFKSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)[C@@H]([C@](C2)(C)C=C)C(=C)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
