3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
0.2826 0.1618 1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -3.1341 -1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 2.3550 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4979 -2.0278 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 -0.7403 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 -0.2474 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 -2.5600 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 1.0954 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9915 -1.3008 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1971 -0.7439 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -2.0100 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -2.8291 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 -1.0276 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 0.7892 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -2.3326 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 2.0137 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 1.3318 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -0.9756 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 1.4128 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 1.7396 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 3.3887 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 1.7485 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 1.5214 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 2.3714 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 -2.3648 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7893 -3.6533 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 -1.1375 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 -1.1110 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0976 -2.2187 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9358 -3.8470 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -0.6824 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 1.1662 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 1.1187 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4518 -1.7625 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 -0.8653 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 -0.0338 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 1.6026 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 1.5185 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 2.6116 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 0.9301 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 3.3390 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9392 4.0032 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 3.9260 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -3.9997 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1256 2.4825 -3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 0.9199 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2881 0.9929 -3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 1.7220 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.5337 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 3.3414 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 44 1 0 0 0 0
3 17 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-propan-2-ylidene-1-benzofuran-2-one
4.2 InChl
InChI=1S/C21H26O3/c1-13(2)7-6-8-15(5)9-10-16-11-17(22)12-18-19(14(3)4)21(23)24-20(16)18/h7,9,11-12,22H,6,8,10H2,1-5H3/b15-9+
4.3 InChlKey
KQFVFCDBRJGIPU-OQLLNIDSSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C2C(=CC(=C1)O)C(=C(C)C)C(=O)O2)/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
