3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
1.9770 -2.7731 0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 3.6747 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 2.5293 0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -0.8727 0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 -0.5605 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 1.8342 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3793 -1.8088 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -1.9922 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 0.2615 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -0.1852 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 1.4588 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 1.0121 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 -3.2387 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 -1.0237 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 3.1142 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 -3.3540 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6832 -2.2301 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 0.1799 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4562 1.4133 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3850 2.5607 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -0.0139 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -0.8098 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 2.0880 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 1.2950 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -4.1081 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 3.0448 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 3.3643 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 3.9300 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 -4.3175 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -2.3171 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9707 0.0485 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 1.6021 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 4.4698 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 20 1 0 0 0 0
2 33 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[6-(4-methylbenzoyl)pyridin-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C16H13NO3/c1-11-5-7-12(8-6-11)16(20)14-4-2-3-13(17-14)9-10-15(18)19/h2-10H,1H3,(H,18,19)/b10-9+
4.3 InChlKey
USGBEAJEZNVPAG-MDZDMXLPSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=N2)C=CC(=O)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=N2)/C=C/C(=O)O
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
