3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-0.7989 0.6796 -1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4662 -1.1119 1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 0.4701 0.7995 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7698 0.3576 1.9696 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 2.4841 1.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 1.5925 2.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 -1.3305 0.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -0.7464 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -1.7730 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 -1.3999 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -2.9889 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9031 -2.6173 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 -3.6291 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 1.7684 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 2.2469 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 1.9273 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.4481 -1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 2.0984 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 0.4264 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5392 1.1435 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -0.8094 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3861 0.8573 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 0.1922 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 0.9202 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4560 -0.6187 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 -1.5475 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -1.0403 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -0.3657 -0.9505 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0100 -1.3063 0.9104 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4300 -2.1031 1.5729 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7798 -1.7066 0.3163 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7756 -0.6700 -1.1038 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1023 -2.6838 -1.1184 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1079 -3.7262 0.3022 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8514 -3.0948 -1.7000 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4304 -2.2914 -2.3637 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5319 -4.0593 0.1289 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7746 -4.4556 -1.4120 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1923 3.3325 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 1.8113 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 2.3808 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 0.8463 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 1.9985 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9364 3.5347 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 2.4660 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 2.5925 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 2.2252 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 0.8043 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4026 1.2346 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9688 1.3701 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1796 1.8577 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -2.2871 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 -2.5110 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 -1.6119 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 6 2 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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 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 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 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 51 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
M ISO 8 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2
M ISO 3 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
6-[4-[1-(1,2,2,3,3,4,4,5,5,6,6-undecadeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/i1D2,2D2,3D2,6D2,7D2,16D
4.3 InChlKey
RRGUKTPIGVIEKM-SAGHCWGKSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
4.5 lsomeric SMILES
[2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4)([2H])[2H])([2H])[2H])[2H]
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
