3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-8.2177 0.2489 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 1.4907 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1678 -0.6361 0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -0.7486 -0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -0.3951 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9446 -0.5631 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1380 -0.2231 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 1.0513 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9564 -1.3425 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0395 1.2103 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3330 -1.1834 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8746 0.0930 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 0.3025 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 0.3573 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 -0.1733 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 0.7126 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 -0.9314 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 1.3203 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -1.2668 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 0.9851 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8602 -0.3085 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 0.4670 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 -1.2624 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1132 0.3112 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 -1.4448 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 1.9272 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -2.3405 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 -1.7022 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 2.2071 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9727 -2.0619 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 -1.2419 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 1.7777 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -1.7026 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 2.3319 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2946 -2.2766 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 1.7358 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6407 -0.6268 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2964 -1.5696 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 37 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 38 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 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
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 3 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
4.2 InChl
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)
4.3 InChlKey
RXGUTQNKCXHALN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)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
