3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
1.8254 -0.5242 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 0.2168 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 -2.2372 1.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 -4.4756 -0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -0.7087 -0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0136 -2.1119 0.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3526 0.4042 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -3.2071 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 0.7462 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 1.2369 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 0.8876 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 0.9885 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 1.4259 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 0.4786 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 1.5416 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 0.2073 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 1.5572 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0454 0.6098 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4363 1.1491 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8683 1.3107 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0850 -0.0236 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 0.5281 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -0.6527 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -2.2935 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 0.4274 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 1.3882 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 -3.1740 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9086 -3.1358 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 1.5768 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 0.8598 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 1.2415 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2221 2.2209 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 -1.7029 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 1.7441 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 0.0553 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 -4.5643 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 2.1508 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 -0.2293 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 1.9761 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7962 0.2915 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4914 1.2509 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3066 1.7397 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 -0.6337 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6932 0.3479 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 33 1 0 0 0 0
4 8 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 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
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,4-bis(phenylmethoxy)butane-1,2-diol
4.2 InChl
InChI=1S/C18H22O4/c19-11-17(20)18(22-13-16-9-5-2-6-10-16)14-21-12-15-7-3-1-4-8-15/h1-10,17-20H,11-14H2/t17-,18-/m1/s1
4.3 InChlKey
FRNHRFBXXJTMFK-QZTJIDSGSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COCC(C(CO)O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC[C@H]([C@@H](CO)O)OCC2=CC=CC=C2
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
