3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
3.7554 0.7086 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -0.0003 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -0.3206 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -1.2959 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2009 -0.0420 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 0.0047 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 -0.8750 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 1.0449 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -0.8432 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 -0.1607 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9335 0.7765 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 0.5977 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 0.8131 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 -0.0727 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7850 0.3513 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8961 -0.6864 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4534 -1.7864 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 -0.3229 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -1.2104 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0488 1.7085 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0301 1.6855 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1066 0.5791 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 -0.2633 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 -1.7467 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1103 -1.1870 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 -0.8415 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 -0.8191 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 1.4089 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 1.4190 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 1.2321 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 1.2368 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 1.4282 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 1.4397 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8515 0.9851 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8660 0.9870 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7993 -1.3324 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 -1.3387 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9297 -0.7521 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3022 0.5382 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
5 39 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
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[3-(2-aminoethoxy)propoxy]acetate
4.2 InChl
InChI=1S/C11H23NO4/c1-11(2,3)16-10(13)9-15-7-4-6-14-8-5-12/h4-9,12H2,1-3H3
4.3 InChlKey
JRZMKPMLVHFHOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)COCCCOCCN
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
