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
0.1203 0.8123 -2.3583 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0743 4.5194 0.5816 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0390 -1.7461 1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 -1.2646 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -1.2224 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -0.1262 -0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 -2.1001 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 -1.5100 0.9456 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 -0.2176 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 -1.0408 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -1.5086 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -1.5229 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 0.4352 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 1.2987 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 0.9512 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 2.6786 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 2.3308 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 -2.0854 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -0.1116 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 3.1946 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -0.3221 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -1.4422 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 -1.0821 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -2.5985 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 -1.0742 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -2.6128 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -2.6997 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1333 0.3145 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 3.3508 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 2.7336 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -3.0570 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 0.7214 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 0.4247 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -1.8680 1.5863 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
4. 国际命名与标识
4.1 IUPAC Name
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
4.3 InChlKey
RFHAOTPXVQNOHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
4.5 lsomeric SMILES
-
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
