3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.6489 1.3873 2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 -2.7675 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 4.3285 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 0.1777 0.8598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 -1.1156 0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -0.7723 1.3580 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5377 -0.3457 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 0.4113 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -1.6950 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 0.3617 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 0.7594 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 1.2398 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -1.8857 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 1.4332 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 2.0998 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 1.4177 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 -3.0591 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -1.4647 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 3.1375 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 2.4553 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 -3.8114 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -2.2170 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 3.3151 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 -3.3903 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 -1.2860 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -1.2252 0.5701 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0779 0.3243 1.4067 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7683 -0.2881 -1.3047 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7080 1.2653 -0.4710 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.4414 -0.5978 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2651 -0.1286 -1.4005 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9047 0.7634 -3.2993 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3808 1.7109 -3.0485 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8209 2.3427 -2.4943 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.9691 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 0.7650 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0850 -3.4064 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 -0.5916 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 3.8030 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 2.5847 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9001 -4.7194 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3388 -1.8958 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 -3.9761 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 4.3033 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 23 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
M ISO 1 34 2
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxyphenyl)-4-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-2-phenylpyrazolidine-3,5-dione
4.2 InChl
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/i1D3,2D2,3D2,9D2
4.3 InChlKey
HFHZKZSRXITVMK-ZNZAITRCSA-N
4.4 Canonical SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3
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
