3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
0.7694 1.6651 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -1.5926 -1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -0.0185 -0.8416 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 -0.5023 -1.9558 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 1.7206 -2.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 0.5658 -2.6984 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 0.0694 -0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 -0.9454 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 -1.7199 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -1.9070 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 -2.6428 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 -2.8291 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 -3.5890 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 1.3359 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 2.1998 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 2.1646 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 3.0709 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 3.0107 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 1.2730 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -0.4651 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 -0.0606 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 0.4765 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 2.2056 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2178 1.8102 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 -1.8504 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 -2.2157 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9177 -1.2299 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -0.2895 1.0455 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1608 -2.3159 0.1138 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4059 -1.0164 1.2725 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7326 -2.5148 -1.0358 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5144 -1.3361 -0.5702 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8280 -2.0383 2.8509 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0458 -3.2238 2.3855 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -3.5403 0.5536 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4221 -2.2349 1.7114 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7402 -4.1894 2.3933 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -4.2881 0.8064 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6110 3.2296 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 1.8911 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 2.4860 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 1.1365 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 2.7484 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 4.1060 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 3.6532 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 3.3787 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 -0.7768 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 3.2443 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 2.5427 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -2.5777 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3751 0.7706 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 -3.2416 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 27 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 22 1 0 0 0 0
7 27 1 0 0 0 0
7 51 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 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 52 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]-1H-quinolin-2-one
4.2 InChl
InChI=1S/C20H25N5O2/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/h9-12,14,16H,1-8,13H2,(H,21,26)/i1D2,2D2,3D2,6D2,7D2,16D
4.3 InChlKey
GHALECSGOJQOHW-SAGHCWGKSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)C=C4
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)C=C4)([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
