3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
6.3897 -0.6284 -0.6095 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3270 0.6986 -1.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4624 -1.5352 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 -2.0312 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 -3.6566 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 0.9094 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0126 2.4383 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 0.5144 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 -0.0632 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 2.6444 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 3.4085 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 2.9149 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 0.4938 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 0.2128 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -2.5074 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -1.1019 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 1.2676 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -3.3177 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 -1.3618 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 1.0078 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7468 -0.3070 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 1.1642 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 -0.4780 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 0.1626 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0927 -0.0257 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 2.1503 2.0476 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1851 3.7096 1.8583 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2046 2.2746 2.1276 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0332 3.2487 -0.0159 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8404 3.3007 -1.5587 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2204 4.4521 -0.2770 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3685 2.9498 -1.5873 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1946 2.2590 -0.1781 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6181 3.9264 -0.1445 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5985 1.4526 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 -0.2534 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 1.2535 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9347 -2.3341 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 -1.9318 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 2.2960 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 -4.0306 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 -2.3913 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 1.8395 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 18 2 0 0 0 0
5 15 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
M ISO 1 34 2
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-1,1,1-trideuterio-3-(1,2,4-triazol-1-ylmethyl)-2,2-bis(trideuteriomethyl)pentan-3-ol
4.2 InChl
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/i1D3,2D3,3D3
4.3 InChlKey
PXMNMQRDXWABCY-GQALSZNTSA-N
4.4 Canonical SMILES
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
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
