3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-0.6190 -3.1968 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 0.8829 -2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0664 -0.2675 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 -0.5776 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 -1.9841 0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 3.1128 -1.3962 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 -2.2391 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 -2.1978 -0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1824 -2.6601 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -0.8187 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -1.1178 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6603 -1.6979 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 0.1147 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 -2.5128 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -2.1225 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4600 -0.8081 -0.5414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7212 0.4332 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 -0.6630 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 1.2303 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 0.7672 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 -0.0424 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5748 -1.1506 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 2.3665 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 1.8979 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 2.6995 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.0902 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 -1.0181 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7222 -0.3977 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 3.8432 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 4.6141 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0234 4.2088 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -0.7886 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 -2.9335 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -3.1728 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 -2.6407 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1648 -3.6872 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -0.4382 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 -0.8342 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -0.2925 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5241 -1.5466 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6520 -1.3043 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 -2.2430 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 0.9881 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4690 0.5157 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 -1.3853 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -2.0903 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 -2.9598 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -0.9095 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 0.1639 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 0.3437 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -1.6310 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 2.1491 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7085 0.5749 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -1.4172 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 1.5346 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 4.1394 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5592 5.5012 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 4.7719 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7007 -0.5998 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4903 -1.8738 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2339 -0.2665 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 55 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 45 1 0 0 0 0
6 23 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-hydroxyquinolin-7-yl)-3-(4-methoxyphenyl)propanamide
4.2 InChl
InChI=1S/C26H29N3O3/c1-32-20-7-4-17(5-8-20)22(21-9-6-19-3-2-12-27-25(19)26(21)31)15-24(30)28-23-16-29-13-10-18(23)11-14-29/h2-9,12,18,22-23,31H,10-11,13-16H2,1H3,(H,28,30)
4.3 InChlKey
RCNLCTIRAOUICE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(CC(=O)NC2CN3CCC2CC3)C4=C(C5=C(C=CC=N5)C=C4)O
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
