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
-2.2099 -1.6582 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 0.0033 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 -0.2278 1.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9650 2.1929 -0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -1.6002 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -1.5758 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 -1.9507 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -1.6418 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 -1.9297 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -1.2911 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -1.3120 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 1.8530 0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9206 -0.4798 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 0.4578 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 -2.3067 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 0.6931 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 1.9102 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3813 0.7225 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 -0.4944 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 1.8954 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 2.8673 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2346 0.6771 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 3.1954 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -2.0654 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 -2.1293 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -2.1679 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -1.0345 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 -1.0790 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 0.2346 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 1.8630 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0020 -3.1592 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 -1.4548 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5495 -2.5871 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4109 0.7488 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -1.4354 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 2.8209 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 2.8830 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 3.8776 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 2.6185 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0154 0.5429 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 1.6119 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3112 -0.1346 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 3.9144 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 3.0396 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 3.6360 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 3.1293 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7343 1.5613 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-N-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]propanamide
4.2 InChl
InChI=1S/C19H24N2O2/c1-12-7-13(2)9-17(8-12)23-18-6-5-16(10-14(18)3)11-21-19(22)15(4)20/h5-10,15H,11,20H2,1-4H3,(H,21,22)/t15-/m0/s1
4.3 InChlKey
GLFOFXKMALJTCZ-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)OC2=C(C=C(C=C2)CNC(=O)C(C)N)C)C
4.5 lsomeric SMILES
CC1=CC(=CC(=C1)OC2=C(C=C(C=C2)CNC(=O)[C@H](C)N)C)C
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
