3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.5365 2.7558 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -2.9440 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -2.1344 0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 0.4924 0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 1.1731 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 -0.6688 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 0.1054 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -0.1203 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 1.7273 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.9344 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 1.4053 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.9687 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 -0.4432 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 1.1142 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 2.9895 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 -2.4977 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7120 -1.7365 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 0.5233 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 1.5731 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 -0.6511 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 1.7523 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 -0.5967 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5727 1.8067 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 0.6322 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 -1.9514 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 -4.2722 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1050 -0.7129 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 2.9428 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5753 2.0179 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 -2.5821 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 0.1338 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 0.2056 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 3.8764 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 3.0524 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 3.0112 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9640 -3.5045 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7042 -2.1490 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -0.4321 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 2.7069 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2981 -1.4905 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 2.7631 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 0.6753 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 -4.9470 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8741 -4.3244 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 -4.5777 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 8 2 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 8 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoate
4.2 InChl
InChI=1S/C22H19NO3/c1-15(17-12-11-16-7-3-4-8-18(16)14-17)13-21(24)23-20-10-6-5-9-19(20)22(25)26-2/h3-14H,1-2H3,(H,23,24)/b15-13+
4.3 InChlKey
QKSZNUWDXFLUDC-FYWRMAATSA-N
4.4 Canonical SMILES
CC(=CC(=O)NC1=CC=CC=C1C(=O)OC)C2=CC3=CC=CC=C3C=C2
4.5 lsomeric SMILES
C/C(=C\C(=O)NC1=CC=CC=C1C(=O)OC)/C2=CC3=CC=CC=C3C=C2
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
