3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-1.9980 -2.2880 0.8177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -1.9200 0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 1.6159 0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -2.8215 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 1.1635 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 -1.1370 0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3701 -1.4913 -0.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0662 -0.8697 0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6655 -0.1650 -0.9436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9895 -0.1549 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 -1.5022 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 1.3415 -0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2292 1.2676 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -0.9959 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 2.3209 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -2.0201 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 1.8484 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 1.9079 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -0.9156 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 1.5247 -2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 1.4869 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 1.8036 2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 -1.9414 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.2050 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 -0.2698 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 -0.1577 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -0.4759 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -1.8338 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 -0.6545 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7136 -2.3187 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 1.6250 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 1.8980 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 1.2928 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 2.4472 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 3.3137 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 2.1610 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 -0.1729 -2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -1.5835 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 2.3236 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4509 1.3727 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 0.6088 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 2.8340 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9104 1.6969 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.1058 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 7 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 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
4.2 InChl
InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+
4.3 InChlKey
ODYJJNFWFYUXSS-RMKNXTFCSA-N
4.4 Canonical SMILES
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)C
4.5 lsomeric SMILES
C/C/1=C\CCC2(C(O2)C3C(C(C1)OC(=O)C)C(=C)C(=O)O3)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
