3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
2.2467 -0.1945 -2.4025 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2076 1.4964 0.2531 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 -2.3014 -0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 0.5375 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 4.0446 0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 -2.1693 0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -0.7147 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 -2.8562 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0306 -2.1626 -0.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 2.3053 -0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -2.4579 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 -1.3180 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -3.3590 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -1.9728 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7613 -0.8811 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 -1.3492 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 0.4963 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6936 0.2376 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -0.3127 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 -1.4244 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 1.0808 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1505 1.1312 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 0.6485 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 -0.4631 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 2.2888 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2458 0.5733 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 2.8550 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2599 1.6094 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 4.6321 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 -2.7392 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 -0.4240 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 -1.0788 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 -3.9676 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -3.9613 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 1.1276 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -0.0682 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -2.2320 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 0.6144 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 0.7159 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 1.4629 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -0.5227 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 2.7666 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 1.3522 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7305 1.7943 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7404 2.5200 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 3.9634 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 5.5662 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 4.8588 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 22 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
4.2 InChl
InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
4.3 InChlKey
HNIFCPBQMKPRCX-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC(C3)OC4=C(C=C(C=C4)F)Cl
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
