3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-3.3620 0.6739 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 -0.5423 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 -3.4151 -2.1927 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 2.0443 0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9018 1.0498 -1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 -2.6801 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 2.1302 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -1.2396 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 1.0850 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 -0.2624 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 0.4778 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 -0.8696 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 1.4551 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -3.6869 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -2.9564 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 3.6055 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 1.9199 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 0.8732 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 -3.1104 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4923 2.0944 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 1.6145 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8139 -0.2608 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 -0.5507 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -1.5989 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 2.4913 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -3.5122 1.8762 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3699 -4.7231 0.7399 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9064 -3.6240 0.2330 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2048 -2.6649 2.2140 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6399 -4.0196 1.1556 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2445 -2.4051 0.8058 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8128 3.7661 -0.9787 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4702 4.3128 -0.7162 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4763 3.8840 0.6701 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7012 1.9400 -2.6002 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2778 2.7021 -2.3199 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1005 0.9619 -2.1346 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5210 0.2875 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 1.9326 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 2.6618 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4452 -1.0350 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 22 2 0 0 0 0
3 19 3 0 0 0 0
4 20 3 0 0 0 0
5 21 2 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 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 4 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
4.2 InChl
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3/i1D3,2D3,3D3,4D3
4.3 InChlKey
YBBLVLTVTVSKRW-MGKWXGLJSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C#N)(C1=CC(=CC(=C1)CN2C=NC=N2)C(C#N)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([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
