3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-2.6657 1.3495 1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2064 -2.6620 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 1.3406 -1.5039 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1381 0.7561 -0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 -0.4376 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 1.2018 0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 0.4269 0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 -2.7161 0.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 1.2945 1.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6727 0.7815 -0.7623 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8899 0.3037 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4702 0.8975 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 2.7085 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 0.4841 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 2.7037 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 1.4075 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 0.4814 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 -0.3042 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -0.5777 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 -0.5005 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8567 -1.5123 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 -1.5615 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 0.2717 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5641 -1.7000 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6320 0.1332 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2902 -0.8525 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4271 -3.7181 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 1.2875 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -0.2883 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 -0.7180 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -0.0623 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 1.6538 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 3.0714 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 3.4152 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 0.9118 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -0.4965 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 3.3850 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 3.1143 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 1.3131 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 2.4729 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 -1.1024 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 -0.8070 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7229 -1.0973 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1820 -1.7615 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -2.2240 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 1.0571 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1987 0.7925 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 -3.1032 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3689 -0.9499 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 -3.3515 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0531 -4.6055 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7522 -4.0276 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1588 -2.6146 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 24 1 0 0 0 0
2 53 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 7 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 48 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 17 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 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,6R)-N-(3-hydroxyphenyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
4.2 InChl
InChI=1S/C19H26N6O2/c1-20-9-15-10-25(23-22-15)11-16-7-13-5-6-24(16)12-18(13)19(27)21-14-3-2-4-17(26)8-14/h2-4,8,10,13,16,18,20,26H,5-7,9,11-12H2,1H3,(H,21,27)/t13-,16-,18+/m1/s1
4.3 InChlKey
IIKISZMBLGNKCQ-QBIMZIAESA-N
4.4 Canonical SMILES
CNCC1=CN(N=N1)C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC4=CC(=CC=C4)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
