3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
7.0714 -0.5945 0.1690 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 0.3837 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5679 -0.3127 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 0.7046 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -0.9422 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 1.4140 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -0.6297 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9875 1.0174 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -0.1496 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 0.2205 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 -1.2460 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 1.1101 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3958 -0.2198 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3457 1.3217 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 -1.0346 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2841 0.2956 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 1.7228 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -1.7717 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 2.4551 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -1.6480 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 1.8483 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 -2.3813 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -1.1643 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 1.2361 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 -2.2867 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6959 1.9200 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 2.3570 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5954 -1.8333 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3416 0.5324 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 10 2 0 0 0 0
4 18 1 0 0 0 0
5 12 1 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 21 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 16 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-chloro-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
4.2 InChl
InChI=1S/C16H13Cl/c17-16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-13H/b8-4+,9-5+
4.3 InChlKey
LASZRNUFCYQISX-KBXRYBNXSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC=CC2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C=C/C2=CC=C(C=C2)Cl
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
