3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-2.0546 -0.9773 -0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5655 -0.7581 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 1.4538 0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4307 0.5194 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3341 -0.5383 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7199 -0.0707 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 0.0506 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8037 0.9868 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -0.5960 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 -1.4798 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 0.6700 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 0.1766 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -1.0921 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 1.0577 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 0.5809 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -0.2606 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 0.2771 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 0.9460 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 1.3401 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -1.3569 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 -0.9942 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 -0.8754 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5243 -0.5125 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 0.8586 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 0.4586 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4859 1.7894 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0458 1.4286 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7170 0.5427 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1529 -2.4670 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 1.3743 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 -1.8038 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 2.0478 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 1.6537 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -1.3392 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4926 -0.4540 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-pentoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C14H18O3/c1-2-3-4-11-17-13-8-5-12(6-9-13)7-10-14(15)16/h5-10H,2-4,11H2,1H3,(H,15,16)/b10-7+
4.3 InChlKey
WXPBGFBUVHLMSK-JXMROGBWSA-N
4.4 Canonical SMILES
CCCCCOC1=CC=C(C=C1)C=CC(=O)O
4.5 lsomeric SMILES
CCCCCOC1=CC=C(C=C1)/C=C/C(=O)O
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
