3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-1.4185 0.8408 0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8391 0.1780 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 2.1614 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 0.5521 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 1.4660 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 -0.7407 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 3.1272 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 2.7329 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 1.9668 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 2.8075 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.7354 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 1.0773 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -1.1228 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -0.2143 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 -2.5554 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 -0.6124 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6174 -2.6220 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4096 -2.0217 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6461 -1.8212 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -3.4643 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 4.1294 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 2.0558 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 2.8392 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 3.7123 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 1.5055 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7648 1.2877 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 2.9138 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 3.5203 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 -2.4401 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 -1.2478 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 1.7911 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 -2.1345 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6196 -3.1680 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 -2.1212 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -2.7597 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 -2.2008 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 -1.0579 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 -1.2938 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -2.4935 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 -4.0404 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 -4.1726 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 -2.8330 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 10 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 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 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone
4.2 InChl
InChI=1S/C18H22O2/c1-12(2)6-7-14-10-16(13(3)19)11-15-8-9-18(4,5)20-17(14)15/h6,8-11H,7H2,1-5H3
4.3 InChlKey
WFXJDXJXOHZQRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)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
