3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 0 0 0 0 0 0999 V2000
2.2225 -0.7224 2.7407 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 1.2135 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 -0.1012 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 -0.7328 1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 1.5654 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -0.7745 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 0.2348 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 2.6641 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 -2.2136 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 -0.6358 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 1.8959 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4070 -0.4440 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 0.8911 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5719 3.6361 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0741 3.4443 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 -3.0455 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8518 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -0.4830 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4078 -1.6230 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 -0.9759 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 0.7932 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 0.4598 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 0.1589 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 0.0269 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 -0.6009 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1616 -0.7328 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -1.0467 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 2.2646 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -2.3266 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 2.9303 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 -1.2273 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 0.2914 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 3.0968 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 4.3741 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 4.1838 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 3.9881 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 4.1772 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 2.7682 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -3.1157 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 -4.0661 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -2.6087 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6331 -2.2827 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -3.8757 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 -2.8971 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 -1.0283 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -1.3800 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 -2.6319 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 -1.6830 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8746 -0.2829 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0560 -0.9279 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 -1.9866 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1974 0.9143 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8496 1.1061 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 1.5274 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 0.5136 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 0.2701 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -0.8412 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0257 -1.0800 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 -1.6373 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-[4-phenoxy-2,6-di(propan-2-yl)phenyl]thiourea
4.2 InChl
InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
4.3 InChlKey
WOWBFOBYOAGEEA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2
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
