3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.7981 0.3977 2.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 -1.0701 -1.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -1.5392 0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0707 -0.1256 -0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1925 -0.9215 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 -0.7595 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -0.4822 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 1.3839 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -1.4036 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -1.0852 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -0.1961 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 2.1334 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 1.9465 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -1.4165 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -2.1867 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 -1.8908 -1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 -0.5273 1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 -1.1376 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 3.5133 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 3.3265 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 -2.0692 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 4.1098 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 -0.4341 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -0.6886 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -1.9876 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 0.2915 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 -1.1062 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -1.2282 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 -0.3507 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 -1.3014 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 1.6774 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.3861 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6703 -3.2559 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9017 -2.0773 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 -1.8248 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -1.1886 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 -2.8726 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 -1.9927 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 -0.3157 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8487 -1.3892 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 4.1233 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7211 3.7915 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1363 -2.7224 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 -2.6846 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 5.1841 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 0.5128 3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8160 -1.5315 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 0 0 0 0
2 21 1 0 0 0 0
2 47 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 20 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(hydroxymethyl)-2-[(1R)-1-phenyl-3-(propan-2-ylamino)propyl]phenol
4.2 InChl
InChI=1S/C19H25NO2/c1-14(2)20-11-10-17(16-6-4-3-5-7-16)18-12-15(13-21)8-9-19(18)22/h3-9,12,14,17,20-22H,10-11,13H2,1-2H3/t17-/m1/s1
4.3 InChlKey
CCZYBOXFQXWQIF-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(C)NCCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O
4.5 lsomeric SMILES
CC(C)NCC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O
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
