3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-2.4381 0.3971 2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 1.1250 1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3034 -0.8205 0.6616 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 0.2719 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -3.4540 -1.8018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -4.3716 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 -0.2702 0.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0717 1.8248 1.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 1.0868 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 2.5738 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7238 0.6463 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 2.9409 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6059 1.0166 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3160 2.5026 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -1.0678 1.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2412 -2.5784 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 -1.3289 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 -0.0231 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 -2.6060 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 -3.1900 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 -0.0986 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -4.5027 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 0.9363 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 1.2217 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 0.2532 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 2.4667 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6978 0.5297 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 2.7434 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 1.7749 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 0.9368 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 2.8574 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 3.1683 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6199 1.1269 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 -0.4363 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 2.4734 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 4.0244 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5390 0.7596 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 0.4248 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1844 3.0869 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1705 2.7192 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 -0.8060 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 0.0856 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -3.0973 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -2.7130 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -0.5671 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 -1.5015 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 -3.3370 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -5.3236 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 -0.7263 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 3.2459 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 -0.2241 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1935 3.7128 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2400 1.9903 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 42 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 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 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
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-N-cyclohexyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
4.2 InChl
InChI=1S/C21H24N6O2/c28-21(24-15-9-5-2-6-10-15)27-12-17-16(22-13-23-17)11-18(27)20-25-19(26-29-20)14-7-3-1-4-8-14/h1,3-4,7-8,13,15,18H,2,5-6,9-12H2,(H,22,23)(H,24,28)/t18-/m0/s1
4.3 InChlKey
OIYJBECTFSSSOH-SFHVURJKSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)N2CC3=C(C[C@H]2C4=NC(=NO4)C5=CC=CC=C5)N=CN3
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
