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
-4.7280 -3.0014 0.5211 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 1.7389 -1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7250 -1.1075 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -3.1362 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 2.9020 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -1.7564 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 2.9077 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -2.4975 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 0.4576 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 1.0875 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 2.5888 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -1.0456 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 2.4458 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -1.7424 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 2.6684 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -2.6148 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 3.2156 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 1.8850 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 2.1963 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3087 2.9796 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 1.6489 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -1.5711 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 -3.7736 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 1.9446 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 -1.6863 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 -3.8888 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 -2.8452 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 0.9261 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 0.6816 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 0.9255 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 0.5801 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 2.9925 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 3.1067 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 -1.2625 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5077 -1.4434 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 3.5090 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 -2.3224 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 3.4863 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 3.8280 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 1.4263 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 3.4130 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 1.0369 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 -0.6277 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 -4.5983 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 2.6914 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 0.9477 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7419 1.9899 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 -0.8609 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 -4.7988 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 -2.4563 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 50 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 37 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 38 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-bromophenyl)-1-hydroxy-3-[4-[(4-methylphenyl)carbamoylamino]butyl]urea
4.2 InChl
InChI=1S/C19H23BrN4O3/c1-14-4-8-16(9-5-14)23-18(25)21-12-2-3-13-22-19(26)24(27)17-10-6-15(20)7-11-17/h4-11,27H,2-3,12-13H2,1H3,(H,22,26)(H2,21,23,25)
4.3 InChlKey
UXXPMIPDVITSMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)NCCCCNC(=O)N(C2=CC=C(C=C2)Br)O
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
