3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-2.8733 2.8269 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 -2.2948 1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7785 -2.1468 0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9863 2.7408 -0.1171 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.3935 0.6665 -0.8888 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 0.3410 0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 -0.6296 1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -1.6030 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 -3.7579 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5378 0.7993 0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0434 1.3811 -0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7265 1.4499 -0.1658 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9032 0.3082 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 1.9236 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2109 2.6255 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 3.0147 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 1.5600 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5158 1.6974 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 0.8954 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -0.6739 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -0.1465 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6480 -1.7492 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1668 -1.5668 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7098 0.0351 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 -2.5534 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1778 -1.2116 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 -2.0755 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5888 -1.8564 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -0.0151 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 0.6811 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 1.1986 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 -0.5655 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -0.0116 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 2.3485 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 1.5191 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 2.5494 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 3.5647 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 3.1196 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 3.9884 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 2.3712 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 1.7595 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 1.8994 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2138 0.8381 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -0.7745 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 -0.8481 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2174 0.0189 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6132 -0.0010 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 -2.7415 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 -1.7032 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 -1.7337 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 0.6911 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 -1.9215 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8497 -3.1219 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4955 -4.5067 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9342 -3.9499 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8883 -0.8191 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2267 -2.5226 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7201 -2.0018 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 25 2 0 0 0 0
3 28 1 0 0 0 0
3 58 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
8 26 1 0 0 0 0
9 25 1 0 0 0 0
9 54 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C19H30N6O3/c20-18(27)13-1-5-23(6-2-13)19(28)17-12-24-7-3-14(17)9-16(24)11-25-10-15(4-8-26)21-22-25/h10,13-14,16-17,26H,1-9,11-12H2,(H2,20,27)/t14-,16-,17+/m1/s1
4.3 InChlKey
XWQYEQLTHPXNMS-OIISXLGYSA-N
4.4 Canonical SMILES
C1CN2C[C@@H]([C@H]1C[C@@H]2CN3C=C(N=N3)CCO)C(=O)N4CCC(CC4)C(=O)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
