3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
2.0112 3.2410 1.7171 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 2.2984 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 1.8525 -0.5019 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 0.6750 1.2512 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0115 -0.2799 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 0.2811 -0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6915 -1.5710 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8361 -0.9837 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -2.1610 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0451 0.6695 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 -0.6028 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 1.0379 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 1.2268 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -2.5890 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 0.8520 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 3.0211 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8294 1.8722 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -0.4148 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 -1.6593 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -0.2089 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 -2.7320 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0797 -1.2818 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 -2.5432 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 -1.2884 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 -1.2590 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 -0.8995 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -2.6870 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -2.8873 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 0.2472 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 1.6362 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8930 0.8535 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 -1.0599 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1839 -1.2911 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 0.3033 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 1.9470 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 1.3593 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 0.4201 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 -3.0139 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 -2.1385 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 -3.4212 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 0.6738 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -0.0589 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 2.6731 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 3.6133 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 3.6438 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 0.5931 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -1.8157 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 0.7655 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -3.7143 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -1.1339 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 -3.3782 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 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
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-1-[2-oxo-2-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]ethyl]-3-phenylthiourea
4.2 InChl
InChI=1S/C19H28N2OS/c1-14-11-12-19(4,18(14,2)3)16(22)13-21(5)17(23)20-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,20,23)/t14-,19-/m1/s1
4.3 InChlKey
ZBKDFFSDJDPMJR-AUUYWEPGSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@](C1(C)C)(C)C(=O)CN(C)C(=S)NC2=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
