3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-7.6341 -2.2749 -0.7282 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 0.4461 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8089 -1.7318 -1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 2.7479 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 1.1564 0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 1.2356 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 -0.5072 0.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 0.3545 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 -0.6338 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 1.7494 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -0.1336 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -0.1039 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 2.2248 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -0.9165 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 1.6133 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 -0.9412 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 0.5454 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 -2.0751 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1197 0.3539 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -0.9940 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2130 0.8886 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 -1.8072 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2995 0.0756 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 -1.2723 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 -1.6016 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 -0.8082 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 1.7261 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 2.4806 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 0.6910 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -0.7513 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 -0.0206 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 -0.8134 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 3.1897 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 2.3748 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7332 -1.2944 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9008 -0.0858 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 0.1755 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 -0.2507 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0591 -1.7631 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -2.9346 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 -2.4015 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2909 -1.4412 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 1.9379 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 -2.8545 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.5061 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[2-(4-chlorophenoxy)acetyl]-2-ethyl-1-oxa-2,8-diazaspiro[4.5]decan-3-one
4.2 InChl
InChI=1S/C17H21ClN2O4/c1-2-20-15(21)11-17(24-20)7-9-19(10-8-17)16(22)12-23-14-5-3-13(18)4-6-14/h3-6H,2,7-12H2,1H3
4.3 InChlKey
METZPOLZULSENQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=O)CC2(O1)CCN(CC2)C(=O)COC3=CC=C(C=C3)Cl
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
