3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
1.9915 -2.8793 -1.4465 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 1.1600 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 -0.8465 0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -1.7241 0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 -0.0587 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9436 0.2138 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 -0.5839 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0557 -1.3645 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 0.9845 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -1.6272 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 0.7219 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3585 -0.8348 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 0.4324 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 0.1780 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 0.5129 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 -1.7706 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 0.4409 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 0.7759 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 1.0479 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 0.7399 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 2.2295 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 2.2520 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 -2.1909 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 2.0082 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -2.6647 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 1.5447 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -0.6323 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 -1.3540 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 -0.0813 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -0.0533 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 0.5452 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3723 -2.3714 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7248 0.4130 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3275 1.0088 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9551 0.6913 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7415 0.9447 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 2.9718 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 2.9377 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 16 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(furan-2-ylmethyl)-3-(4-phenylphenyl)thiourea
4.2 InChl
InChI=1S/C18H16N2OS/c22-18(19-13-17-7-4-12-21-17)20-16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-12H,13H2,(H2,19,20,22)
4.3 InChlKey
HZOJBBKDKOPWII-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=S)NCC3=CC=CO3
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
