3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
1.8569 2.8357 -0.4869 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 2.8357 0.4865 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -1.8610 -2.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1314 -1.8612 2.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -3.2330 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 -3.2338 0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 -4.4050 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -4.4025 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 -4.3984 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 -4.3981 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -2.0525 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 -2.0533 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -1.0072 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -1.0092 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4369 0.1967 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 0.1944 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 1.3051 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 1.3017 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 2.5284 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 2.5258 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 1.1001 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4122 1.0947 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 3.5464 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 3.5429 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0861 2.1183 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0894 2.1118 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4558 3.3414 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4608 3.3358 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -5.2934 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -3.5297 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 -3.5245 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 -5.2882 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 -4.4425 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 -5.2745 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -5.2751 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 -4.4421 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 -3.2922 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 -3.2936 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -1.2439 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -1.2465 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 0.4291 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 0.4272 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 0.1566 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 0.1504 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 4.5058 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 4.5028 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 1.9592 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1066 1.9512 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9822 4.1341 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 4.1276 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
4.2 InChl
InChI=1S/C22H22Cl2N2O2/c23-19-9-3-1-7-17(19)11-13-21(27)25-15-5-6-16-26-22(28)14-12-18-8-2-4-10-20(18)24/h1-4,7-14H,5-6,15-16H2,(H,25,27)(H,26,28)/b13-11+,14-12+
4.3 InChlKey
KHDKYKZKDQMAKP-PHEQNACWSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=CC(=O)NCCCCNC(=O)C=CC2=CC=CC=C2Cl)Cl
4.5 lsomeric SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC=CC=C2Cl)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
