3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.0760 -0.7165 -2.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 -1.5168 1.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 2.6721 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -0.4459 -0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 0.9809 0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 3.1827 0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 0.4786 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -0.1864 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 -1.1531 -0.9614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8607 0.2925 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6836 0.1728 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 1.9120 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 -1.2433 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -0.0937 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 -2.4775 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -0.1783 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 -2.5622 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -1.4126 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 2.2946 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -1.4086 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -0.3290 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 0.8279 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -2.1523 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 0.8121 2.5960 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8867 -0.7636 2.2659 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8881 0.7086 2.2545 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3269 0.8494 0.8210 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9466 0.2867 -0.8116 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9343 -0.8521 0.5446 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6289 2.6052 0.4587 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9145 2.0214 -1.0398 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9143 2.2768 0.4104 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6164 0.8303 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 -3.3818 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 -1.2577 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5053 -3.5303 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 0.8521 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3530 -2.4470 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7280 2.8745 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 4.1724 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 37 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
M ISO 8 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2
M ISO 1 32 2
4. 国际命名与标识
4.1 IUPAC Name
[5-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]urea
4.2 InChl
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)/i1D3,2D3,3D3
4.3 InChlKey
KEMXXQOFIRIICG-GQALSZNTSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C=C1)O)NC(=O)N)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
