3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
3.3426 2.3754 -0.6374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1822 -0.7790 -1.5655 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4114 -2.6008 -0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 4.4915 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 -1.1207 0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -0.9768 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 -2.9870 0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 -3.0930 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 2.6000 0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 -0.0857 0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8657 -0.5277 2.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9409 0.9396 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -0.4704 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -1.2288 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 -0.2403 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -1.7115 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 0.8212 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 -1.4837 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.6392 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 -1.6658 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9727 -0.6043 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 -1.8781 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 0.4079 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5068 -1.5035 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 0.9858 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 1.2513 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 2.3699 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 3.1256 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6965 -2.2697 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 5.2194 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 -0.9694 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0278 1.5227 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 1.4683 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 0.4215 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -1.1743 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -2.2810 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 -0.7576 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -2.3243 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 1.4559 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8293 -2.6341 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 -0.6495 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 -1.2404 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 0.3768 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 0.8676 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 2.8362 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3472 -3.1403 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6415 -2.0180 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1267 -1.4355 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 6.2853 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 5.0390 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0668 4.9754 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 22 2 0 0 0 0
9 26 1 0 0 0 0
9 28 2 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
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 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
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxypyridin-3-yl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
4.2 InChl
InChI=1S/C21H21ClFN5O2/c1-29-11-18-25-26-20(28(18)15-4-6-19(30-2)24-9-15)27-10-13-8-21(13,12-27)16-5-3-14(23)7-17(16)22/h3-7,9,13H,8,10-12H2,1-2H3/t13-,21-/m0/s1
4.3 InChlKey
UYKVJQCPBDDIFD-ZSEKCTLFSA-N
4.4 Canonical SMILES
COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC4CC4(C3)C5=C(C=C(C=C5)F)Cl
4.5 lsomeric SMILES
COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3C[C@@H]4C[C@@]4(C3)C5=C(C=C(C=C5)F)Cl
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
