3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.3963 -0.4557 2.3018 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -4.3534 -0.3556 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 1.7534 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 1.4692 0.1625 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 0.9551 0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 1.5298 -1.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 -0.3394 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 0.7447 0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7252 0.8162 -0.6779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 1.1626 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 1.8931 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 1.4979 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 -0.3009 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -1.0463 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -0.9245 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -2.4153 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2266 -2.2935 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 1.0015 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 1.6348 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 -3.0389 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 1.0811 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2985 -0.3716 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 1.7639 1.7533 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9995 2.9691 0.4530 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4622 1.1043 1.9436 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6635 2.5825 0.9653 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4266 1.7678 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 -0.3857 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 -2.9955 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -2.7802 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 0.8707 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 2.6903 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 0.9963 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 -1.2896 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 21 2 0 0 0 0
7 22 2 0 0 0 0
8 18 2 0 0 0 0
8 21 1 0 0 0 0
9 19 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
M ISO 4 23 2 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,3,3-tetradeuterio-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
4.2 InChl
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2/i4D2,5D2
4.3 InChlKey
RFHAOTPXVQNOHP-CQOLUAMGSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
4.5 lsomeric SMILES
[2H]C([2H])(C(C1=C(C=C(C=C1)F)F)(C([2H])([2H])N2C=NC=N2)O)N3C=NC=N3
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
