3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.5347 -2.8714 0.6092 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 -2.6482 -1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 -0.2759 0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9429 -1.0029 -0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -0.4414 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 0.2341 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -1.7438 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 -0.1639 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 -1.3701 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 -0.8151 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 -2.0213 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 -2.4226 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1794 1.5228 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -0.4034 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -2.8656 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 2.1742 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3192 0.2479 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4770 1.5368 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 1.0750 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 -1.1691 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6883 1.6510 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 1.8404 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 2.9926 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 3.1819 0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 3.7580 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 0.5290 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9588 -1.5982 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 -0.5874 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -2.7464 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 2.0706 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -1.4174 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -3.8833 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -2.2151 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5288 3.1803 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 -0.2503 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4330 2.0439 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 1.0628 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 1.4006 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 3.4409 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 3.7779 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 4.8025 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2527 -0.0881 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 -1.8015 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 19 1 0 0 0 0
3 20 2 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
4 43 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 13 2 0 0 0 0
6 14 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 32 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 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
4.2 InChl
InChI=1S/C21H18N2OS/c22-21(23-19-9-5-2-6-10-19)25-15-20(24)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-14H,15H2,(H2,22,23)
4.3 InChlKey
RMQTYDXCPLUMRS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CSC(=NC3=CC=CC=C3)N
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
