3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
3.8221 -1.3067 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 2.9103 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -4.0614 -0.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 0.6036 1.0998 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 1.1937 -1.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 1.8885 -1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 0.2061 0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8959 -1.2689 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 1.1646 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -2.0139 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 2.6708 -1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6804 1.7206 1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9973 0.9573 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 2.5068 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 2.0749 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -2.0235 -1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -2.6924 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 4.1379 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 1.0702 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 -2.7119 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 -3.3808 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 -3.3906 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 0.3909 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7837 0.2632 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.9094 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 0.2603 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -1.3561 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 -1.8185 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 0.8828 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 2.2040 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 2.3039 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 0.5891 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 1.4419 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 2.6285 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 1.9767 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 1.0419 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8597 1.9189 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1672 0.1758 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8261 2.9315 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 3.0790 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 1.1689 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 -1.5181 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4350 -2.6892 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 4.5966 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 4.2515 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 4.7179 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 -2.7189 -2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 -3.9043 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3795 0.8275 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 0.5138 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 -1.6452 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -4.4672 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 15 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 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
4.2 InChl
InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
4.3 InChlKey
MEDBIJOVZJEMBI-YOEHRIQHSA-N
4.4 Canonical SMILES
CC(CC1=CSC=C1)NC(=O)NCC(CC2=CC=C(C=C2)O)N(C)C
4.5 lsomeric SMILES
C[C@@H](CC1=CSC=C1)NC(=O)NC[C@H](CC2=CC=C(C=C2)O)N(C)C
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
