3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-2.6033 -1.5449 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 -0.4214 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 0.5651 2.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 -0.0682 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 1.9479 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 1.2697 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 0.2161 0.6958 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8476 2.9039 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5494 3.6083 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 2.6282 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -0.8538 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 2.0391 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 2.3109 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 1.1326 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 1.4046 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 0.8155 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 -2.0362 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 -2.4260 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 -2.9257 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -2.1463 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -3.0358 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 -2.6461 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5427 -3.3422 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.9425 3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -0.3377 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 0.7906 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 1.9941 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 0.7068 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 3.6623 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 2.3914 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 4.1759 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 4.3507 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 2.4240 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 -0.3731 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -1.5825 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 2.3284 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 2.7623 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 -1.0639 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 1.2049 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 -2.3784 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 -1.8424 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -3.4197 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 -2.7297 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 -2.4816 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 -3.7632 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -4.1145 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 2.0088 3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 0.6409 3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 0.3939 4.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 -1.0604 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 0.5585 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 -0.8096 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
4.2 InChl
InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
4.3 InChlKey
HXLAFSUPPDYFEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)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
