3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
1.5810 0.7269 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -1.2950 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -0.2344 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4715 1.0884 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 -1.2405 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 -0.5661 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 0.4173 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 1.4049 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 -0.9238 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 0.3989 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -0.2894 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 0.8307 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 0.2030 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 -0.5985 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 0.5217 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 -0.1930 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -0.2511 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 1.9070 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -2.2775 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4854 -1.5214 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 2.4354 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1522 -1.7071 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 -0.6043 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 1.3875 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8332 0.6456 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 1.1519 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 -1.1549 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 0.8376 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 -0.4336 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 9 2 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
6 20 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
phenyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
4.3 InChlKey
NBFNGRDFKUJVIN-VAWYXSNFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC2=CC=CC=C2
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
