3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.5634 -3.9191 -0.0366 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 -3.6524 1.2512 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1309 1.5952 -1.4114 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 2.8910 0.0030 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 1.8793 0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -1.8876 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 0.7094 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 0.2972 -1.9309 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5344 -0.7961 -2.6468 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3574 -2.0020 -2.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 0.6242 0.4003 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8333 0.0009 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 0.8700 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -0.2572 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.8932 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 -0.2463 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 -0.2053 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 2.1715 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 0.0089 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9054 1.3325 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 2.4029 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -1.6539 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 -1.0615 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 1.5467 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 -0.8301 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 0.4715 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1641 -3.0454 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9189 1.8628 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 -0.9660 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 1.0487 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 0.4232 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 1.8736 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6376 -0.6679 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6871 -0.9562 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9173 0.6832 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -1.2229 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 3.0383 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 2.2042 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 3.4287 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -2.4197 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 -2.0720 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 2.5728 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -0.7128 -3.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 -2.8463 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 2.1525 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 26 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 43 1 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
4.2 InChl
InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1
4.3 InChlKey
ZBRAJOQFSNYJMF-SFHVURJKSA-N
4.4 Canonical SMILES
CC(C)C(C1=CC2=CC(=C(C=C2C=C1)OC(F)F)OC(F)F)(C3=NNN=C3)O
4.5 lsomeric SMILES
CC(C)[C@](C1=CC2=CC(=C(C=C2C=C1)OC(F)F)OC(F)F)(C3=NNN=C3)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
