3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.3963 1.6643 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 1.8905 1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 -3.2598 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 -0.7642 0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 1.4484 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 -1.5541 -1.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 -2.6135 -0.6906 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -3.5202 -0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 1.3579 -0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 1.0455 0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7641 0.5170 -0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6031 2.2700 0.9723 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2598 2.7854 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -0.3427 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 1.6553 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 1.5761 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.7524 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 -3.0084 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6032 0.4352 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 2.6444 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -3.7754 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 0.3626 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 2.5719 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 1.4310 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 0.3047 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 -3.9871 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0843 0.6176 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 0.2751 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5687 -0.0595 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 3.0396 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 3.5209 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 3.2212 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 -0.7223 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 0.1943 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 2.2806 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7536 2.6295 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 0.9062 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 2.6887 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 -1.0255 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1694 -0.4040 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 3.5388 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -3.7140 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -4.8306 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -0.5530 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 3.4119 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 2.1770 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -3.5558 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5335 -5.0374 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 -3.9097 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9727 0.8198 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7569 -0.2346 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5171 1.4918 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 25 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
8 18 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
25 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 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
N-[4-[[[(2R,3R,4R)-4-hydroxy-2-[[4-(methoxymethyl)triazol-1-yl]methyl]oxolan-3-yl]amino]methyl]phenyl]acetamide
4.2 InChl
InChI=1S/C18H25N5O4/c1-12(24)20-14-5-3-13(4-6-14)7-19-18-16(25)11-27-17(18)9-23-8-15(10-26-2)21-22-23/h3-6,8,16-19,25H,7,9-11H2,1-2H3,(H,20,24)/t16-,17+,18+/m0/s1
4.3 InChlKey
DPVMMVSYIBSKRJ-RCCFBDPRSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)CN[C@@H]2[C@H](CO[C@@H]2CN3C=C(N=N3)COC)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
