3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
5.5108 0.8690 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 2.4094 1.3311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 -1.5389 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -2.2472 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 2.1756 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -1.8510 -1.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -0.4257 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 0.4441 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 1.2225 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 -0.7693 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 0.7877 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 -1.2042 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 -0.5042 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 -0.8790 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -1.1521 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 -0.9978 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8777 0.6055 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 -0.4444 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 1.0848 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 -0.6727 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 0.4458 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4924 1.0664 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 3.5742 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -2.7646 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -2.0144 2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0576 2.7807 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 1.4305 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -2.1399 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 -1.6392 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4022 1.0590 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8007 0.2938 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4175 -1.1660 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5323 0.8143 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 0.1773 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 1.3153 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 1.9026 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 3.7334 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 3.4892 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 4.4359 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 -3.4531 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 -2.5926 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9952 -3.2454 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 -2.7596 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 -1.0148 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -2.1384 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 3.1783 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 3.6329 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 2.0977 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 16 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 3 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 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
1-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H22O6/c1-22-14-7-9-17(23-2)15(12-14)16(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3
4.3 InChlKey
RQSXVMSFJWLNRG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC
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
