3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
3.9778 0.7815 0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7787 -1.8776 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 0.8750 -2.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 -1.1037 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -1.0533 0.7232 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9804 1.6818 -0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -1.3459 0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6211 -1.0452 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0636 0.4137 -0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6727 -0.3880 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 1.3718 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -2.1964 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -1.9078 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 1.4040 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 -1.9071 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -1.6390 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 1.8110 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 -1.6374 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 -1.3693 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -1.3685 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 2.1056 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 1.8967 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 2.4863 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 2.2773 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 2.5721 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 -0.8373 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -2.3698 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 -1.2571 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1071 0.5277 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 -0.1053 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -0.8174 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 0.9995 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 2.3290 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 -0.8368 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -3.0719 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1158 -2.4866 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 -1.6602 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 2.1953 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -2.1145 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 -1.6399 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -1.6367 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 -1.1681 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 2.0470 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 1.6543 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 2.7138 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 2.3379 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 2.8657 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4050 -0.6486 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 -1.7049 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 0.0682 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
21 23 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 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]oxolan-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C20H24N2O4/c1-25-16-9-7-14(8-10-16)11-21-17-13-26-18(19(17)23)12-22-20(24)15-5-3-2-4-6-15/h2-10,17-19,21,23H,11-13H2,1H3,(H,22,24)/t17-,18-,19+/m1/s1
4.3 InChlKey
OFEOTWMEVMOHRN-QRVBRYPASA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN[C@@H]2CO[C@@H]([C@H]2O)CNC(=O)C3=CC=CC=C3
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
