3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-10.2254 -2.3681 -1.0737 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 -1.9970 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 6.1020 -0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7757 6.4456 -0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2976 2.9274 1.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 3.5566 -0.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 3.5304 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 4.1936 -0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1357 2.0562 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 1.1238 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 1.6263 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 5.6809 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4370 -0.6680 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 -0.2383 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 0.2643 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 2.9756 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 -2.8952 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 1.1908 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 0.0566 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 2.3947 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1784 1.7899 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2334 -0.5328 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 -4.3006 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 0.3975 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 0.2831 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 0.9645 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 0.8501 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3403 -1.4176 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3610 -0.2158 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 -5.0440 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -4.8635 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5746 -1.9851 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5954 -0.7832 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3097 -6.3502 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -6.1696 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7022 -1.6678 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -6.9130 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 3.6673 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9398 4.0330 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 4.1161 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 3.5744 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 1.4455 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6567 2.3435 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8903 -0.9040 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -0.0647 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -2.8158 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -2.6896 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 2.5058 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 1.7254 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 0.2120 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 0.0585 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 1.2190 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 0.9946 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 7.0646 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 -1.7182 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3323 0.4910 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6286 -4.6161 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 -4.2941 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 -2.6781 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4673 -0.5221 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0872 -6.9289 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 -6.6077 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 -7.9299 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 54 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 12 1 0 0 0 0
8 40 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
11 15 2 0 0 0 0
11 43 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
31 58 1 0 0 0 0
32 36 2 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(E)-3-[4-(4-chlorophenyl)phenyl]prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C31H26ClNO4/c32-27-15-13-26(14-16-27)25-11-6-22(7-12-25)10-19-30(34)33-29(31(35)36)20-23-8-17-28(18-9-23)37-21-24-4-2-1-3-5-24/h1-19,29H,20-21H2,(H,33,34)(H,35,36)/b19-10+
4.3 InChlKey
QPRREELAPZFVLQ-VXLYETTFSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)NC(=O)C=CC3=CC=C(C=C3)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)NC(=O)/C=C/C3=CC=C(C=C3)C4=CC=C(C=C4)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
