3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-4.9389 0.9608 -0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 3.5104 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4853 1.6321 -0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5486 -5.6463 1.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -6.7906 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 0.2696 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 2.5128 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 3.6294 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9895 2.6936 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 5.0106 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9725 4.0770 2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 5.1861 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 1.1794 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 0.2945 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 -0.8003 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 0.4785 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 -1.9991 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -0.6314 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 -0.3097 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2096 1.4377 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -3.0291 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -1.6613 -3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 0.8204 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 -0.1388 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 1.6087 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -2.8602 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 0.9969 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 -4.2796 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 2.2534 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 -0.0989 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 2.3726 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 1.3001 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7392 0.0490 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -4.4429 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3495 3.0338 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 -5.7734 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 -6.8456 2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8935 2.6339 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 3.5561 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 3.5189 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 1.9259 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9500 2.5518 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 5.1544 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 5.7830 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 4.1954 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 4.1665 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 6.1600 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8942 5.1852 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 1.0639 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3135 -0.6273 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -2.1690 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 0.2994 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -1.0552 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 2.0645 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 -1.5274 -4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 -0.7538 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 2.3473 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -3.6505 -3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 -5.1325 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 3.1350 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -1.0951 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4140 -0.7948 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -3.6293 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7130 3.2044 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9709 3.6091 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3404 -7.6039 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 -7.2171 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -6.6087 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 31 1 0 0 0 0
2 35 1 0 0 0 0
3 32 1 0 0 0 0
3 35 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 36 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
20 25 2 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 26 2 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 34 2 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 33 2 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C31H31NO5/c1-35-30(33)17-12-22-6-5-9-27(18-22)32(31(34)25-7-3-2-4-8-25)20-23-10-13-24(14-11-23)26-15-16-28-29(19-26)37-21-36-28/h5-6,9-19,25H,2-4,7-8,20-21H2,1H3/b17-12+
4.3 InChlKey
KHSMMANSTJCCLG-SFQUDFHCSA-N
4.4 Canonical SMILES
COC(=O)C=CC1=CC(=CC=C1)N(CC2=CC=C(C=C2)C3=CC4=C(C=C3)OCO4)C(=O)C5CCCCC5
4.5 lsomeric SMILES
COC(=O)/C=C/C1=CC(=CC=C1)N(CC2=CC=C(C=C2)C3=CC4=C(C=C3)OCO4)C(=O)C5CCCCC5
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
