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
-2.8833 -3.8430 -0.6094 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 -3.7038 1.0062 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2533 1.9582 -0.4928 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 2.9810 0.8722 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9816 1.4566 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 -1.8138 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4988 0.8228 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 0.8433 1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 0.2933 2.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 -0.7433 2.7353 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2833 0.3351 -0.6509 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6111 -0.8700 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 0.6554 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 0.0867 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -1.1368 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -0.6565 -3.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 -0.3703 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 1.9768 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 -0.0857 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 1.2581 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 2.2777 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 -0.8771 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -1.1054 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 1.5426 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 -0.8044 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 0.5171 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -3.0837 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 2.0889 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -1.7935 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 -1.3763 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 -2.0015 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6663 -0.2905 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 -1.5274 -3.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -0.5169 -3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 0.2199 -3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 -1.4081 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 2.7938 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 1.3832 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 3.3177 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -1.6510 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1017 -2.1281 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 2.5787 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0089 0.6526 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 -3.0455 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 2.4704 -1.0227 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
(1R)-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-/m1/s1
4.3 InChlKey
ZBRAJOQFSNYJMF-GOSISDBHSA-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
