3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-6.6940 1.9369 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -2.3112 -0.2633 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0913 -1.5767 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 -2.7570 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 -1.0557 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7985 -1.5633 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 -3.4504 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 -0.1294 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -0.5546 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 0.4224 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 -4.1891 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 0.6115 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 1.6157 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 -0.2720 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 0.5460 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 1.7315 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 2.1264 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 0.2387 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 1.6250 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 2.8103 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 1.4380 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3458 2.7570 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 -0.6897 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 -2.2055 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 -3.4763 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 -3.2449 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -1.8536 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -0.4790 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 -1.9487 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -1.0923 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -4.1482 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -3.1275 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7549 0.7018 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -0.6484 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 -1.0457 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -0.1660 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 -4.7932 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 -3.5021 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -4.8827 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 2.1582 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 -1.2079 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 -0.3320 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 1.7814 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 3.0609 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8287 -0.3076 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 1.5833 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 3.6917 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0205 3.5970 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2204 1.3334 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 49 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 18 2 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[ethyl(3-phenylpropyl)amino]propyl]phenol
4.2 InChl
InChI=1S/C20H27NO/c1-2-21(16-6-10-18-8-4-3-5-9-18)17-7-11-19-12-14-20(22)15-13-19/h3-5,8-9,12-15,22H,2,6-7,10-11,16-17H2,1H3
4.3 InChlKey
LSJBZUMLJSLQMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCC1=CC=CC=C1)CCCC2=CC=C(C=C2)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
