3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
-6.0074 -0.4232 1.1504 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.7125 -0.6409 -2.6573 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -2.8180 0.4248 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.2683 2.6829 -0.5737 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.0012 -1.6783 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 1.7832 1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 -0.3723 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 -4.1570 0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 3.7969 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9845 -3.8493 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -4.7564 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -2.4918 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 3.9122 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4923 2.4369 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 4.3194 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -0.3224 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 1.7929 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 1.7013 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 0.4132 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 0.3218 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -4.2997 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 -4.7648 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 2.5631 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 2.2700 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 0.7272 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 1.1170 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 1.6996 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -0.6143 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 -0.0111 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -0.9835 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 1.3305 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9711 -0.6852 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -3.7243 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 -4.3269 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 -4.8834 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 -5.7558 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 -1.9953 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -2.6252 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 4.3185 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2778 4.3895 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 5.4106 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 3.9727 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 2.3713 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 2.2074 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -3.7617 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 -3.8588 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -5.3486 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 -4.6080 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -5.8419 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -4.2950 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 4.3694 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 3.0138 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 0.3891 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 2.7539 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 -1.3730 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0301 -0.9464 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7773 0.1729 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3782 -1.5403 -2.0292 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 30 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 23 2 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 3 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C23H26Br4N2O3/c1-29(2)9-4-10-32-23-19(26)13-16(14-20(23)27)7-8-28-21(30)6-5-15-11-17(24)22(31-3)18(25)12-15/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,30)
4.3 InChlKey
YWNCXEPAYMPZJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCOC1=C(C=C(C=C1Br)CCNC(=O)C=CC2=CC(=C(C(=C2)Br)OC)Br)Br
4.5 lsomeric SMILES
-
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
