3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.3265 -2.1813 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 -3.0037 1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6684 0.8195 1.6648 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 2.4220 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 0.0230 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 -0.0569 -0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 -0.8545 -1.6623 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8347 -0.7849 -1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 -0.8786 0.6616 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1742 -1.1089 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1365 -2.2777 0.6462 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5449 -2.8885 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 0.0893 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 0.8009 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 0.5442 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 1.6507 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 0.0676 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 0.4031 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 0.4076 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 0.7264 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7922 3.2329 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7557 0.7353 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 1.0540 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 1.0584 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 -0.4811 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -1.4940 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 -2.3021 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 -2.7406 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -3.9540 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 0.2342 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 1.0103 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 0.0395 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 -3.9087 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 1.2273 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 0.9871 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 2.3092 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 0.1624 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 0.7217 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5964 0.7395 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0256 1.3032 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5612 3.8022 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 3.9350 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2763 2.6082 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9451 1.3131 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 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 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R)-4-hydroxy-2-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]-2-methoxyacetamide
4.2 InChl
InChI=1S/C16H20N4O4/c1-23-10-15(22)17-16-13(21)9-24-14(16)8-20-7-12(18-19-20)11-5-3-2-4-6-11/h2-7,13-14,16,21H,8-10H2,1H3,(H,17,22)/t13-,14+,16+/m0/s1
4.3 InChlKey
ZKDAJMLPCCNLPW-SQWLQELKSA-N
4.4 Canonical SMILES
COCC(=O)N[C@@H]1[C@H](CO[C@@H]1CN2C=C(N=N2)C3=CC=CC=C3)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
