3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.4065 -1.0718 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5762 -1.4672 -1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -0.2606 1.5482 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -0.7421 1.4952 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4979 0.2451 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -0.1711 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 0.0212 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0189 0.1585 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 -1.0998 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 -0.4720 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3891 0.8024 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 1.6016 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 -1.3599 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 -1.5323 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 2.1635 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 2.5590 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4709 0.3861 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 1.1000 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 -1.9278 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 -0.9705 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 2.0376 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5257 -1.6690 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 0.1491 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4193 -0.2843 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 1.2209 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 0.2870 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -0.2182 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 -1.5231 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -1.8345 3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 1.9517 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -2.1567 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 -1.5194 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 -2.3292 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 2.9291 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 3.6152 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 1.1170 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6812 1.1075 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -2.9834 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -1.2791 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9775 -2.3521 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0720 2.7847 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7262 2.0776 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 12 2 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-(hydroxymethyl)-N-[(1S)-1-naphthalen-1-ylethyl]pent-4-enamide
4.2 InChl
InChI=1S/C18H21NO2/c1-3-14(12-20)11-18(21)19-13(2)16-10-6-8-15-7-4-5-9-17(15)16/h3-10,13-14,20H,1,11-12H2,2H3,(H,19,21)/t13-,14+/m0/s1
4.3 InChlKey
ZNSWFZCGMQTFHD-UONOGXRCSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)NC(=O)CC(CO)C=C
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)C[C@H](CO)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
