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
2.0818 0.8807 2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -3.0951 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 0.3512 0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 -0.8608 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 -1.3669 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 -1.5889 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 0.1041 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -1.9201 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 -0.8724 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4899 -1.0704 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 1.6419 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7422 -1.0710 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 -0.3314 -2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 2.7923 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1592 -2.2241 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 1.7594 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 -0.1248 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 4.0530 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 -2.4299 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 3.0203 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 -0.3308 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 4.1670 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 -1.4833 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -1.8441 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 -2.6622 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -1.2204 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 -1.2460 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 0.2036 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6736 -2.1384 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 -0.7088 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 0.7450 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -0.6897 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 -0.4882 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 2.7654 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 -2.9677 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 0.9058 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 0.7469 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 4.9467 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 -3.3220 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 3.1097 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 0.3972 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 5.1487 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5089 -1.6443 -0.7058 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 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 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 2 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 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
4. 国际命名与标识
4.1 IUPAC Name
4-butyl-1,2-diphenylpyrazolidine-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
4.3 InChlKey
VYMDGNCVAMGZFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
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
