3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-3.2617 -1.3455 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -1.5302 -1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3262 -0.7789 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 0.2224 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 3.3378 1.3946 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 4.1247 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 0.2258 -0.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 -1.9650 -1.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -1.0469 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -2.5140 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -0.1087 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 -2.8546 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1418 -0.4520 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5702 -1.9158 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -0.7452 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 0.4853 -1.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8821 0.9315 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 2.0061 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 2.3063 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 2.8135 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 -0.2304 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 4.4114 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -0.8741 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -0.8493 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 0.3195 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -1.9941 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 0.3435 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5519 -1.9702 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 -0.8015 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7799 0.4487 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -0.9451 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -3.1685 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 -2.7432 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6877 -0.1786 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 0.9378 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 -2.7893 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 -3.8903 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0250 0.1927 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 -0.2456 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 -2.1443 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 -2.0865 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 0.0133 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 0.3753 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.9775 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 2.2916 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 2.2217 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 3.3200 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 5.3668 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 1.2273 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -2.9228 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.2838 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 -2.8649 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8076 0.2865 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1907 0.7262 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8135 1.2496 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 21 2 0 0 0 0
7 23 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclohexyl-[(6S)-6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
4.2 InChl
InChI=1S/C22H25N5O3/c1-29-16-9-7-14(8-10-16)20-25-21(30-26-20)19-11-17-18(24-13-23-17)12-27(19)22(28)15-5-3-2-4-6-15/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,23,24)/t19-/m0/s1
4.3 InChlKey
XNBPSULWICSAJN-IBGZPJMESA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3CC4=C(CN3C(=O)C5CCCCC5)NC=N4
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
