3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
1.5061 3.6501 0.7363 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -0.0525 -1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 -2.2619 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -0.2042 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 -0.2023 0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 0.4805 1.3566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -0.4927 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2333 0.9580 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 -1.0855 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 -0.4990 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 1.8321 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 -0.4158 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 -1.3972 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -0.7121 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 -0.8659 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 -1.1625 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -0.3802 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 3.3171 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 0.3162 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 0.0478 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 -0.9476 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 0.0800 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 -0.0026 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0835 1.3279 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 1.0498 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 1.5100 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 1.7013 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -2.4406 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -0.6733 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -0.9560 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -1.4562 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -0.8304 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 3.6817 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 3.8979 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 0.5769 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1829 -0.6244 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9530 1.0817 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4927 -0.1883 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 0.7573 -3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5898 -0.9899 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6624 0.3040 -3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9012 -2.5423 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 19 2 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 18 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
4.2 InChl
InChI=1S/C17H19ClN2O3/c1-12-10-20(11-19-12)15-6-5-13(9-16(15)23-2)8-14(17(21)22)4-3-7-18/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,22)/b14-8+
4.3 InChlKey
RPZYGMHUNNMHGS-RIYZIHGNSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)C=C(CCCCl)C(=O)O)OC
4.5 lsomeric SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C(\CCCCl)/C(=O)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
