3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-3.9565 -2.1919 -0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -2.4189 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5286 1.8362 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 0.3054 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 -1.5163 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3617 -0.6444 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 1.0363 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 0.6687 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9065 0.6615 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 2.5415 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -1.0705 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -0.4265 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 -1.0592 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -1.2105 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 0.9665 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 -0.2988 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 1.7268 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 1.0941 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6986 1.4131 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 0.6653 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -0.2858 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 0.6443 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 1.4103 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 -0.2875 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 3.1315 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 2.8294 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 2.8307 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 0.8488 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 -2.5095 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 -2.3112 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 1.4888 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4311 -0.7905 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 2.8116 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 -2.6739 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2948 1.2371 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 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
10 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
4.2 InChl
InChI=1S/C12H17N3O2S/c1-12(2,3)14-11(18)15-13-7-8-4-5-9(16)6-10(8)17/h4-7,16-17H,1-3H3,(H2,14,15,18)/b13-7+
4.3 InChlKey
LTFUAYRGVLQXKC-NTUHNPAUSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=S)NN=CC1=C(C=C(C=C1)O)O
4.5 lsomeric SMILES
CC(C)(C)NC(=S)N/N=C/C1=C(C=C(C=C1)O)O
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
