3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
3.6005 -1.2404 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 1.4229 -0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 2.8960 0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 -1.8696 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0796 -3.7652 -0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 -2.3767 0.9372 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 3.4157 0.9846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5723 -0.7259 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 0.7563 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 -2.6264 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 2.8198 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -3.1095 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 3.4733 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 3.4879 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 2.8274 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1148 -1.0762 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 -2.1498 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 -2.7671 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -1.2183 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0949 0.0638 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 -0.2202 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 1.0620 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 0.9199 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5238 -1.2505 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -0.8769 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 1.1625 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 0.9115 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.7842 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 -3.1836 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 2.9818 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 3.2523 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -4.1794 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -2.9313 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 3.2967 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 4.5519 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 3.3464 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 4.5634 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -1.5210 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 1.7503 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 2.9381 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -3.1289 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 -2.1864 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 -2.1009 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 0.1877 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -0.3302 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 1.9501 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 1.6977 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9182 2.9042 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 3.3140 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 15 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
4.2 InChl
InChI=1S/C16H26N2O5/c17-6-8-20-10-12-22-13-11-21-9-7-18-16(19)23-14-15-4-2-1-3-5-15/h1-5H,6-14,17H2,(H,18,19)
4.3 InChlKey
JKGORDLYOYIQQV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NCCOCCOCCOCCN
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
