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
4.3141 -3.5752 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7786 3.9300 -1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 6.0668 0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 4.8123 0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -1.0128 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -0.9260 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 0.1027 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 -0.7579 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 -1.1397 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -0.6283 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 -2.2489 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -1.0556 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 -0.5443 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 -0.6692 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -0.0180 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -2.3696 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -1.2541 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 1.4155 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 0.1846 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -1.4378 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 0.2699 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0797 -1.3525 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7104 -0.4987 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 2.5218 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 -3.6260 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 3.8108 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 -1.3657 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.4649 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -3.1270 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 -1.1988 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -0.3398 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 0.8377 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6086 -1.2771 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 1.4580 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0056 0.8246 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2423 -2.1390 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4408 0.9396 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6732 -1.9557 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7943 -0.4322 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 2.4955 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 -4.6590 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 -2.9987 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 -3.3864 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 4.7242 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 6.4867 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 45 1 0 0 0 0
4 26 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
18 24 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-hydroxy-3-[4-methoxy-2-(4-phenylphenyl)phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C22H19NO3/c1-26-20-13-11-19(12-14-22(24)23-25)21(15-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,25H,1H3,(H,23,24)/b14-12+
4.3 InChlKey
ASHPRZYGCOMVHO-WYMLVPIESA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C=CC(=O)NO)C2=CC=C(C=C2)C3=CC=CC=C3
4.5 lsomeric SMILES
COC1=CC(=C(C=C1)/C=C/C(=O)NO)C2=CC=C(C=C2)C3=CC=CC=C3
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
