3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-2.7628 -5.0749 -1.1919 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 3.1309 -1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 0.4836 2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 1.2092 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 0.3643 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 1.4493 0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 1.9816 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2969 1.3716 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 3.3005 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 2.7127 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 0.9197 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 -0.1660 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 0.8719 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -0.0239 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 -1.3846 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.5303 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 -0.4512 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 0.6634 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -2.4275 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -1.4461 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 0.2394 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -0.3181 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 -3.5756 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 -2.5941 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 -3.6588 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 0.3141 -2.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 1.5782 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 1.2360 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 2.1190 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 1.0617 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 0.6000 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 4.0808 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 3.6455 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0062 2.6252 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 3.4849 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 1.7674 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 0.8635 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -0.8863 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4812 -2.3740 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 -0.6282 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -0.6512 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -4.3973 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -2.6455 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -0.1986 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0720 -0.4177 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 0.8977 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 1.6992 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8123 2.4363 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2835 1.5289 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+
4.3 InChlKey
QNBTYORWCCMPQP-NBVRZTHBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
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
