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
-6.8121 -0.5600 -1.0119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -3.3377 -1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -1.4280 2.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 2.4723 -1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0282 4.1680 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9257 -1.9944 0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -2.2937 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -1.9107 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 -3.5229 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 -3.1533 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -1.6720 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -0.5071 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 -1.6142 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 0.7322 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -0.5207 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 1.0164 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 1.5560 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 2.1785 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 -0.7967 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 -0.2568 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 3.0294 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 2.7180 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 -0.8092 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 -0.2693 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1515 -0.5456 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 1.9700 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 5.3515 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 -1.4218 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 -2.4461 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 -1.7811 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -1.0178 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -4.4244 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -3.6857 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -3.0434 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7517 -4.0498 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -2.5578 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 0.3663 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 1.3232 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 -1.0047 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1742 -0.0412 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 3.3758 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -1.0261 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -0.0621 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 0.8759 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 2.3691 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 2.2924 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 5.6118 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 5.2206 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 6.1688 -0.1423 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
(Z)-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-JXAWBTAJSA-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
