3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 27 0 0 0 0 0 0 0999 V2000
1.9294 0.2286 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -0.2310 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 0.4795 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 -0.4781 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -1.0031 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 1.0038 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7937 1.2290 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7959 -1.2285 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 -1.2409 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 1.2411 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 0.9911 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 -0.9912 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6596 -0.2439 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 0.2436 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 1.5323 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 -1.5296 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 -1.7995 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 1.8027 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 2.1959 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -2.1969 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 -2.2005 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1639 2.2006 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 1.7673 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8578 -1.7677 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 -0.4286 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 0.4280 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-stilbene
4.2 InChl
InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+
4.3 InChlKey
PJANXHGTPQOBST-VAWYXSNFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C2=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