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
1.4785 -0.9884 -0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 0.7139 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 2.3047 -2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7230 -0.8923 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -2.3566 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 0.0110 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -2.5657 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 -0.2094 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -3.1096 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 -2.8963 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 -1.5635 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 1.3109 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 0.8804 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 2.3926 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 2.1776 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 1.5707 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 0.9547 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 1.1901 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 0.5275 2.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 0.6455 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 -0.4747 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 1.2492 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 -0.9913 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 0.7327 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 -0.3875 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -0.2261 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -3.5829 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 -4.1817 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 -2.7095 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1193 -2.9840 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -2.3418 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 -3.9589 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 -2.7679 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 -1.7572 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 3.4083 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 3.0256 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 0.3560 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 1.8275 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 0.3282 2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 -0.3235 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 1.4345 3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 -0.9901 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 2.1237 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3118 -1.8670 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5254 1.2503 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7517 -0.7603 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1330 -0.2786 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9517 0.8028 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 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
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C22H22O4/c1-22(2)14-13-18-20(25-4)12-10-17(21(18)26-22)19(23)11-7-15-5-8-16(24-3)9-6-15/h5-14H,1-4H3/b11-7+
4.3 InChlKey
GZUOKKIDYHPTAZ-YRNVUSSQSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=CC(=C2O1)C(=O)C=CC3=CC=C(C=C3)OC)OC)C
4.5 lsomeric SMILES
CC1(C=CC2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)OC)OC)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
