3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
1.3450 2.8047 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8352 0.0393 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 2.3360 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 2.5497 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 -0.1363 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 2.7083 -1.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5903 2.0899 -1.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6569 2.1062 1.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9033 2.6772 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 -1.5576 0.2744 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4176 0.6035 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 0.6145 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -1.8627 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 4.1871 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 -3.3222 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4436 -2.3513 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 2.1623 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 0.8252 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -3.5792 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 2.9005 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 0.2377 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -3.9470 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 -3.4489 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 2.3082 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9427 0.9804 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 -4.1846 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -3.6865 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -4.0543 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 2.1740 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 2.2161 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 2.6374 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2705 2.1891 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 3.7350 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 3.2158 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -1.8857 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 0.2675 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 0.4410 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 0.0614 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 0.4490 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 -1.5850 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -1.2420 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8436 0.0212 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 4.6043 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 4.3213 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 4.7906 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -3.6196 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 -3.9917 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 -2.1484 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 -3.4287 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5031 -2.0966 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 3.2977 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 3.9376 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -0.7987 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 -4.0488 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 -3.1600 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4436 2.8828 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 0.5229 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 -4.4696 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 -3.5831 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 -4.2375 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 51 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 27 2 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-ol
4.2 InChl
InChI=1S/C23H32N2O3/c1-17(12-13-19-8-4-3-5-9-19)24-14-20(26)15-25-18(2)23-16-27-21-10-6-7-11-22(21)28-23/h3-11,17-18,20,23-26H,12-16H2,1-2H3/t17-,18-,20-,23-/m0/s1
4.3 InChlKey
BEQAAXDTEYGDBU-JPPTWICTSA-N
4.4 Canonical SMILES
C[C@@H](CCC1=CC=CC=C1)NC[C@@H](CN[C@@H](C)[C@@H]2COC3=CC=CC=C3O2)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
