3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
2.8335 0.3977 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 0.7075 0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 -0.7955 1.4939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 1.2446 -1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 3.0033 -0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 0.9038 -0.5328 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9723 0.2833 -0.7783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2505 2.4311 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 2.4452 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 0.9249 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -1.2265 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -1.9033 -1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -1.9436 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 0.8344 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -3.2973 -2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -3.3374 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 0.0794 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 1.7277 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -4.0143 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 0.2174 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 1.8658 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9163 1.1106 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -0.5720 2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 -1.0870 3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 0.5932 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6317 0.6215 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 2.8260 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 2.7597 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 2.7547 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 2.8415 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 0.5847 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 0.5094 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 4.0157 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -1.3563 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 -1.4437 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 -3.8243 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 -3.8955 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 2.3407 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -5.0996 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 -0.3766 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 2.5665 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6871 0.4965 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -1.1087 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3589 -2.1525 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 -0.5681 3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 -0.9437 4.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 0.6486 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 11 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 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethoxy-4-[(R)-[(2R)-morpholin-2-yl]-phenylmethoxy]phenol
4.2 InChl
InChI=1S/C19H23NO4/c1-2-22-17-12-15(21)8-9-16(17)24-19(14-6-4-3-5-7-14)18-13-20-10-11-23-18/h3-9,12,18-21H,2,10-11,13H2,1H3/t18-,19-/m1/s1
4.3 InChlKey
KWIARTUNLAUWCQ-RTBURBONSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)O)OC(C2CNCCO2)C3=CC=CC=C3
4.5 lsomeric SMILES
CCOC1=C(C=CC(=C1)O)O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3
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
