3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.5946 3.0625 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -0.9954 -2.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 0.8661 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -0.3722 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 1.2743 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 1.4389 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 1.8827 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -0.1826 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 0.7715 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 0.9102 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 1.1399 0.0043 C 1 0 0 0 0 0 0 0 0 0 0 0
0.1985 -1.6442 -0.2462 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.6431 0.2185 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 2.3140 0.6733 C 1 0 0 0 0 0 0 0 0 0 0 0
0.4158 -2.7305 -1.0940 C 1 0 0 0 0 0 0 0 0 0 0 0
2.6818 0.2336 -0.3717 C 1 0 0 0 0 0 0 0 0 0 0 0
0.3252 -1.8005 1.1340 C 1 0 0 0 0 0 0 0 0 0 0 0
3.3736 2.5818 0.9664 C 1 0 0 0 0 0 0 0 0 0 0 0
0.7596 -3.9731 -0.5615 C 1 0 0 0 0 0 0 0 0 0 0 0
4.0190 0.5013 -0.0787 C 1 0 0 0 0 0 0 0 0 0 0 0
0.6689 -3.0430 1.6666 C 1 0 0 0 0 0 0 0 0 0 0 0
4.3650 1.6755 0.5903 C 1 0 0 0 0 0 0 0 0 0 0 0
0.8861 -4.1293 0.8188 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.6245 1.7457 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 2.5050 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 1.0010 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 1.2172 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 -0.2957 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 1.9707 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 0.4750 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3049 3.0280 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 -2.6227 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 -0.6660 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -0.9692 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4312 -0.8517 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 0.3315 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 0.6500 3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 3.4905 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 -4.8184 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7926 -0.1986 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 -3.1654 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4062 1.8839 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -5.0967 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 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 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
M ISO 8 11 13 12 13 14 13 15 13 16 13 17 13 18 13 19 13
M ISO 4 20 13 21 13 22 13 23 13
4. 国际命名与标识
4.1 IUPAC Name
4-butyl-1,2-di((1,2,3,4,5,6-13C6)cyclohexatrienyl)pyrazolidine-3,5-dione
4.2 InChl
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3/i4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,15+1,16+1
4.3 InChlKey
VYMDGNCVAMGZFE-ZDLJAUBWSA-N
4.4 Canonical SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
4.5 lsomeric SMILES
CCCCC1C(=O)N(N(C1=O)[13C]2=[13CH][13CH]=[13CH][13CH]=[13CH]2)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3
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
