3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
2.3687 -1.0958 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 0.0214 1.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8646 0.3230 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 -1.1365 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 0.6363 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 1.2341 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 2.3263 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 1.5121 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 1.6705 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 -0.0023 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 1.0474 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 -2.3388 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -0.0654 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -3.4496 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -0.6301 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 -0.0526 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 2.1636 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 3.3601 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 1.9995 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 0.8139 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 2.6044 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 1.8794 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 0.4450 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 1.2342 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9245 1.9426 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 -2.2884 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -2.5295 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -3.4999 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -3.2633 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -4.4167 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8983 -0.8474 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -1.5539 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4279 0.8817 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 -0.7568 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 0.1869 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 23 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 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-[[(2-ethoxy-2-oxoethyl)amino]methyl]cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C11H19NO4/c1-3-15-9(13)7-12-8-11(5-6-11)10(14)16-4-2/h12H,3-8H2,1-2H3
4.3 InChlKey
RQNLYJGREPSFHM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CNCC1(CC1)C(=O)OCC
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
