3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
2.9503 -2.5170 -0.0066 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 -0.4236 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.1607 0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 0.1134 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0053 0.9316 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5266 1.0171 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 0.1447 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 0.0969 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 1.1448 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -0.9020 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 1.1606 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -0.8864 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2094 -0.8627 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1728 0.4327 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 0.7303 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0182 -0.5525 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 0.7146 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4124 -0.5684 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 0.0654 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5881 1.3863 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 1.4834 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8224 2.0680 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9128 0.4900 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 1.9441 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -1.7046 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 1.9673 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -1.6544 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 -1.1601 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6447 1.0831 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 0.9207 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2565 0.5851 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9938 -0.6429 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 1.2410 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 -1.0514 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 1.2079 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -1.0740 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2341 0.0532 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 5 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-phenylphenyl)-3-propylthiourea
4.2 InChl
InChI=1S/C16H18N2S/c1-2-12-17-16(19)18-15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,17,18,19)
4.3 InChlKey
NHXKPBRAGNLSHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=S)NC1=CC=C(C=C1)C2=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
