3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
0.6179 -1.6153 -0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 -1.3810 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 2.9514 0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -1.5752 -1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 -0.9629 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 1.3288 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 0.0345 -0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4946 2.4437 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 1.8151 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 1.1199 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -0.4246 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 2.0768 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 0.6359 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -1.0633 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5933 0.2825 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 -2.4181 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 -1.5482 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 -1.7000 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 0.2441 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 3.3457 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 2.7141 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 1.9632 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6904 1.1014 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 2.7703 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 2.0887 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5275 0.6447 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 0.5428 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 1.0182 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -2.6217 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -1.4027 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 -1.0865 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -2.7738 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 -1.3732 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 -1.5381 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1235 -2.1193 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 -2.5739 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -3.3506 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 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 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
15 28 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 29 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
methyl (1S,5Z)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7-/t10-/m0/s1
4.3 InChlKey
UWIXMVKVNGGLMI-DMEOUFDRSA-N
4.4 Canonical SMILES
CC1(CC(=O)/C(=C/N(C)C)/C(=O)[C@H]1C(=O)OC)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
