3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
6.1501 1.2509 -0.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 0.7381 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -2.7665 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 0.0593 -2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.8798 0.3903 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 0.6041 -1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 0.6105 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1550 -0.8729 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 1.2882 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1098 -1.5814 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.5369 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0589 2.0081 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1661 1.1996 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 -1.5747 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 -0.7929 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -1.6797 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 -0.9553 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -1.0777 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 -0.0611 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2498 -0.3541 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 0.4809 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 -0.4773 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 1.1898 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6600 1.0619 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3893 0.2303 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9462 1.8148 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8867 -0.9650 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 -1.3750 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 2.3204 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 1.3471 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 -1.6079 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 -2.6187 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 1.0267 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1558 0.5740 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6122 2.9907 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0133 2.1363 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8125 0.3255 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5140 1.7789 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 -0.4010 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 0.0470 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -2.5425 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 -2.1107 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 -1.7194 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8118 1.2170 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -1.1200 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9385 1.8387 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1075 0.1259 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7447 1.2758 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2761 1.9523 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8269 2.7989 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 16 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 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-7-methyl-1H-quinolin-2-one
4.2 InChl
InChI=1S/C20H24N2O4/c1-14-2-3-15-13-16(19(24)21-17(15)12-14)4-5-18(23)22-8-6-20(7-9-22)25-10-11-26-20/h2-3,12-13H,4-11H2,1H3,(H,21,24)
4.3 InChlKey
GDOIUZMQYFGZSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)C=C(C(=O)N2)CCC(=O)N3CCC4(CC3)OCCO4
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
