3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.5081 2.5123 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6522 -2.1999 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -0.5281 0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 1.0121 1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 0.8671 -0.6366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3148 0.4960 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -0.1074 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 1.3457 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.6833 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 1.1881 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 -1.0350 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 0.0078 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 0.9942 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -1.1416 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 -0.1964 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -0.9112 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 -2.0605 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -1.9453 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 2.1471 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 3.6773 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 -3.3652 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 -0.0738 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 1.8203 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -1.3414 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 0.5993 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 1.6473 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -1.2706 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 -0.8337 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -2.8675 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 -2.6612 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 2.3184 -3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 2.7719 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 0.9304 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 3.5052 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 4.4809 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 3.9871 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 -4.2081 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -3.2355 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -3.5859 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 -0.4231 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -0.4841 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 1.0200 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 19 2 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(2,4,5-trimethoxyphenyl)prop-2-enyl]phenol
4.2 InChl
InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3
4.3 InChlKey
NKFNPUQSPATHPN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2O)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
