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
-0.1688 0.3621 1.6372 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -1.8777 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -1.2057 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 0.8163 0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 1.8287 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 0.1979 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -0.8591 0.9442 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2402 1.1476 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 2.4422 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 2.9145 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -1.5128 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -1.0213 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 -2.6203 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0541 -1.6534 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -3.2523 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 -2.7689 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -0.8011 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 0.2962 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 -0.0225 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 1.6216 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1683 0.9973 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4840 2.6414 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7628 2.3293 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0785 1.2440 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 0.9212 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -0.3223 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -0.4223 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 0.8961 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8303 0.2380 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8598 1.8194 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8740 1.6797 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 3.1993 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 2.9284 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3775 3.2808 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 3.7795 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 2.5940 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 -3.0094 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 -1.4402 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 -4.1196 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 -3.2779 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -0.4487 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 -1.6623 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 -1.0566 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 1.8756 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1637 0.7544 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 3.6785 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4424 3.1233 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 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
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(tert-butylamino)-1-(2-chloro-3-phenylmethoxyphenyl)ethanol
4.2 InChl
InChI=1S/C19H24ClNO2/c1-19(2,3)21-12-16(22)15-10-7-11-17(18(15)20)23-13-14-8-5-4-6-9-14/h4-11,16,21-22H,12-13H2,1-3H3
4.3 InChlKey
ORKQRUDPHISWJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=C(C(=CC=C1)OCC2=CC=CC=C2)Cl)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
