3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-1.9811 -1.7589 -1.0489 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -0.1917 0.7915 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1121 -0.1418 0.8637 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -0.0136 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -1.3762 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 0.3183 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 1.2123 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -0.6643 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -1.6083 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5088 1.4419 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 1.9741 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -2.3662 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -0.5078 -2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 1.5493 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 0.8065 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4649 -0.5212 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 -2.8305 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 1.7392 -3.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 3.0730 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 -3.5883 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -0.2106 -3.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 2.6481 2.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 -3.8206 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2317 0.9129 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 3.4099 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 0.0929 3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 0.4215 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 0.0273 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -0.8440 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 2.0952 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 1.7318 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -2.2630 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -1.4297 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 0.9682 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 1.4515 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 1.4778 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 -1.5468 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1211 -0.5155 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -3.0080 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 2.6121 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 3.6598 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -4.3558 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 -0.8611 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 2.9044 3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -4.7704 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 1.1419 -5.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 4.2624 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9944 -0.4999 3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 -0.5875 3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 0.8186 4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0626 1.4488 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3807 0.4312 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 0.1178 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 20 2 0 0 0 0
12 32 1 0 0 0 0
13 21 2 0 0 0 0
13 33 1 0 0 0 0
14 22 2 0 0 0 0
14 34 1 0 0 0 0
15 26 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 27 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 25 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1-diethyl-3-tritylthiourea
4.2 InChl
InChI=1S/C24H26N2S/c1-3-26(4-2)23(27)25-24(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3,(H,25,27)
4.3 InChlKey
CQUIDNAPORIIOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=S)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
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
