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
2.6576 -1.6502 0.8637 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 2.2401 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -3.0873 -0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 1.8949 -1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 1.8039 -1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3090 0.6207 0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 0.7461 -0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.2472 -1.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 -1.5011 -0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -0.7287 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -0.3029 0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7223 0.7248 0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7937 -0.8086 -0.9884 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9188 -1.2402 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -0.9527 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 -1.9218 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 1.6677 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7324 -0.1011 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1717 0.7351 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 0.0914 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 0.5838 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0973 -0.2231 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 0.7612 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -0.0456 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9690 0.4466 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 0.0905 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 1.1045 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -1.2113 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 1.6529 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 -2.3123 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -0.7313 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -1.0822 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3796 -2.0111 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -0.6177 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0611 -0.3988 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 0.7763 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 0.1981 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 -2.2120 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1371 2.8607 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 0.8334 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7253 -0.6083 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4762 1.1452 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1419 -0.2945 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7628 0.3536 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 25 1 0 0 0 0
6 44 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 36 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)
4.3 InChlKey
IIZCCQJEPBWGJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(NC(S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C
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
