3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
4.1695 1.3089 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 -2.8767 -1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 3.1918 -1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 0.4198 0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3166 0.4360 1.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0675 -0.4842 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 1.8847 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -0.9284 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 0.0239 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0809 -1.7341 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 -1.8086 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 2.2300 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 0.1631 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -0.7855 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -0.5550 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2036 -2.1830 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 -0.7475 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 -0.3824 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 0.5681 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0349 1.4701 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 0.7889 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 0.9031 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 -0.0214 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -0.6668 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 2.5381 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 2.0259 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3820 -1.4985 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 -0.7981 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 -0.9782 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 0.6876 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4317 -2.7475 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 -1.2765 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 1.1640 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 -1.2291 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 0.4629 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 -2.4952 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 -2.9083 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 -2.2741 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 -0.1857 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -1.8013 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4367 -0.9778 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 2.5178 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 1.3291 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8888 1.3024 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2623 0.6272 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3732 1.8140 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4013 0.1118 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
13 14 2 3 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3a-(3,7-dimethylocta-2,6-dienyl)-4,6,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
4.2 InChl
InChI=1S/C18H26O3/c1-13(2)5-4-6-14(3)9-10-18-11-15(19)7-8-16(18)21-17(20)12-18/h5,9,16H,4,6-8,10-12H2,1-3H3
4.3 InChlKey
ZTEFEBRJCHCJNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC12CC(=O)CCC1OC(=O)C2)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
