3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
5.0230 -0.2630 -0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 2.3736 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 -3.1804 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 1.9265 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 0.2355 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -1.1218 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 0.6999 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.3577 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 0.9927 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -2.1338 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 -0.8607 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 0.5053 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 -1.9360 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 1.9813 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -2.5272 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 -1.1029 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 2.9744 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 -0.2476 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 -0.4432 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 4.4705 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.6470 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 -1.7395 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0273 0.4362 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6617 -1.9501 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 -0.8623 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 2.4833 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 1.2754 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 -2.8865 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 1.8589 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 2.3867 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 2.7149 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4095 -2.7797 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 -3.3963 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3026 -2.3368 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 -1.9995 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 2.7800 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 2.5897 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 0.6482 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 4.9698 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 4.7025 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 4.8863 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 -2.6111 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 1.2785 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 -2.9608 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -1.0263 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 3.4932 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2424 1.8887 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 2.5472 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 3 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 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 23 2 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethoxy-6-[2-(2-methoxyphenyl)ethenyl]-1,3-dimethylcyclohepta[c]furan-8-one
4.2 InChl
InChI=1S/C22H22O4/c1-5-25-20-13-16(10-11-17-8-6-7-9-19(17)24-4)12-18(23)21-14(2)26-15(3)22(20)21/h6-13H,5H2,1-4H3
4.3 InChlKey
SPLYBIZZFNGPNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=CC(=O)C2=C(OC(=C12)C)C)C=CC3=CC=CC=C3OC
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
