3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
7.6252 0.6519 -0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3931 -2.5655 -3.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -0.7558 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -0.3504 0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 0.5174 2.4882 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 0.9344 0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2881 0.9292 2.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 0.8427 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 3.2842 -1.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1921 -0.6494 -1.3979 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4700 0.4928 -1.6896 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 2.8869 -2.4411 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2573 0.1112 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 -1.1132 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 1.2736 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 -1.5005 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 0.8290 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.5232 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9026 -0.3225 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0819 -1.5761 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 1.1694 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 1.0276 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 -1.3700 -2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 1.6485 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7079 -2.6473 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -0.3346 3.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -1.3485 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 2.8477 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6986 -2.5536 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6902 -3.8021 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1077 -3.2258 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 1.2792 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 0.3880 -1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 2.4784 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -0.1762 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -0.8892 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 -1.9634 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 2.1154 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 1.6388 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 -1.8225 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 -2.3482 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 0.5594 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3247 1.6545 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -1.8136 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3293 -2.4178 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 1.4962 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1582 1.6939 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1433 -1.1314 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9696 -0.5614 -3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 -0.8217 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 -0.2290 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -0.9989 3.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 -1.8152 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9436 -3.5154 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7153 -2.2393 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9582 -4.7401 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 -3.5244 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 -3.9826 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 -3.3842 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9098 -2.5309 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3096 -4.1828 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 3.5038 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -2.7643 -3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 2.1783 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1102 3.7794 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 1 0 0 0 0
2 63 1 0 0 0 0
3 27 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 21 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 24 1 0 0 0 0
8 32 2 0 0 0 0
9 28 1 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 27 2 0 0 0 0
11 33 2 0 0 0 0
12 34 1 0 0 0 0
12 64 1 0 0 0 0
12 65 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 62 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[5-[5-amino-6-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-1-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-hydroxypropan-1-one
4.2 InChl
InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
4.3 InChlKey
ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=NC(=N1)C2CCN(CC2)C(=O)CCO)C3=CN=C(C(=N3)C4=NN=C(O4)C(C)(C)C)N
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
