3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.3005 -2.0210 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 -3.3321 1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5838 2.5601 0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -0.6930 -0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4968 0.6167 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6409 0.7254 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 1.5925 0.9423 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2794 1.6984 0.9645 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -1.2559 0.4906 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9164 -0.6847 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 -0.9873 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6884 -2.7742 0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1568 0.5040 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -0.6154 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -3.1088 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 0.3768 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 0.5869 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -0.5095 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 1.6431 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 0.2529 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2282 0.7758 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7822 0.8842 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2860 1.6042 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6245 1.2047 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1489 1.6479 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7470 -0.6918 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 -0.8752 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 -1.6099 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -1.1429 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6613 -3.2052 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -1.2234 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 0.4351 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 1.4381 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 0.2581 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -1.5037 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 -3.1688 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9012 -4.0360 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 0.4275 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 1.1807 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 1.4717 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -0.2893 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 -1.4180 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9642 -0.4251 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -4.2985 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 -0.4558 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 1.6653 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8895 0.6928 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9648 2.4627 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7040 1.1170 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 2.2443 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1202 0.5785 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2109 1.5135 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9949 1.3796 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9085 2.7119 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8255 -0.7661 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 -1.3803 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5453 -1.0412 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 44 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 8 2 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 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
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[[(2R,3R,4R)-2-[(4-tert-butyltriazol-1-yl)methyl]-4-hydroxyoxolan-3-yl]amino]piperidin-1-yl]ethanone
4.2 InChl
InChI=1S/C18H31N5O3/c1-12(24)22-7-5-13(6-8-22)19-17-14(25)11-26-15(17)9-23-10-16(20-21-23)18(2,3)4/h10,13-15,17,19,25H,5-9,11H2,1-4H3/t14-,15+,17+/m0/s1
4.3 InChlKey
UQBXJZOBVAGYJC-ZMSDIMECSA-N
4.4 Canonical SMILES
CC(=O)N1CCC(CC1)N[C@@H]2[C@H](CO[C@@H]2CN3C=C(N=N3)C(C)(C)C)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
