3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.2794 -1.4532 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2544 -2.6741 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 2.0467 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6430 0.4347 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -0.9660 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 0.9846 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 1.4584 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 0.8675 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6606 -0.2569 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -0.2996 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 -0.2927 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 -1.6106 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 0.8805 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 -1.6170 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6790 0.9721 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 -0.3328 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 0.4865 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 1.3720 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 1.7092 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 2.5275 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 0.8793 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 -0.0801 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 1.5439 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 -0.1714 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -1.8167 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -2.4340 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.8175 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 0.8020 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0701 -1.2486 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 0.8965 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -0.5244 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7926 1.4342 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 0.9844 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 2.3819 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 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 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
4.3 InChlKey
RVKCCVTVZORVGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
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
