3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
3.6747 3.2437 0.4811 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7389 0.8365 -0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 -1.9276 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 -0.1811 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 0.8259 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 2.4116 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 1.1092 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -0.6091 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 1.1402 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 -0.4867 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 -0.6155 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 0.3154 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 -1.9801 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -0.1182 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -1.4827 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 -2.4137 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 2.1024 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 -2.1702 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 1.2815 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 1.9141 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7144 0.0368 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 -1.6434 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 2.1393 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 0.4310 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 -1.2058 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 -0.6912 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 1.3795 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -2.7205 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0060 -3.4783 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 0.5175 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -2.5004 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -1.2559 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 -2.9594 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 3.3347 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 1.7335 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methoxy-5-morpholin-4-ylphenyl)thiourea
4.2 InChl
InChI=1S/C12H17N3O2S/c1-16-11-3-2-9(8-10(11)14-12(13)18)15-4-6-17-7-5-15/h2-3,8H,4-7H2,1H3,(H3,13,14,18)
4.3 InChlKey
UVCJPPOEVGOZJL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)N2CCOCC2)NC(=S)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
