3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.5377 -0.4726 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6632 -0.4197 1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -2.2750 -0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 2.0474 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 0.2071 -0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -0.1467 0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 -0.2829 0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2330 1.1769 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 -1.3333 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9110 1.8657 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -1.2032 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 1.4600 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -1.0600 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 0.1128 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 -0.4424 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 0.9925 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -0.1875 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 -1.1040 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4412 1.0649 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 -0.4874 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 1.2565 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 1.7711 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -2.3276 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -1.3194 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 2.9440 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 1.7319 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 -2.0941 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -0.3686 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 1.5315 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 2.1956 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 -1.9759 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 0.0985 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5281 -0.9670 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 -0.4637 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 1.7165 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 1.2122 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 17 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4E)-cyclooct-4-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
4.2 InChl
InChI=1S/C13H17NO5/c15-11-8-9-12(16)14(11)19-13(17)18-10-6-4-2-1-3-5-7-10/h1-2,10H,3-9H2/b2-1+
4.3 InChlKey
OUGQJOKGFAIFAQ-OWOJBTEDSA-N
4.4 Canonical SMILES
C1CC=CCCC(C1)OC(=O)ON2C(=O)CCC2=O
4.5 lsomeric SMILES
C1C/C=C/CCC(C1)OC(=O)ON2C(=O)CCC2=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
