3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-0.9901 2.2795 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.3244 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 -2.7675 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 0.9011 0.5900 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2714 0.3078 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 0.1206 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 1.0316 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -0.9682 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3565 1.1894 2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 0.4794 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 -1.5203 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 0.3051 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 -0.7937 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 -0.7964 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 -0.4247 -2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 -1.5234 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2567 -1.3389 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 2.4153 2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 2.9473 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 -0.5194 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 1.8874 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -1.5390 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 0.3511 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 1.0382 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.0126 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -0.9836 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -0.2816 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 -2.2386 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -1.9080 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6044 2.5441 3.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 3.3044 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 3.9236 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 3.1448 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 2.4197 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -3.1159 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 -1.0967 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 -0.3272 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2273 0.3992 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 18 2 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dimethoxy-5-[(1S)-1-phenylprop-2-enyl]phenol
4.2 InChl
InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m0/s1
4.3 InChlKey
SLLCQEPKLKMZKP-ZDUSSCGKSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2)O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C=C1[C@@H](C=C)C2=CC=CC=C2)O)OC
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
