3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 0 0 0 0 0 0999 V2000
-5.1697 -0.0249 -0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -4.9594 1.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -6.3184 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -0.1524 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 1.8108 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5826 1.7473 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 2.8519 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8887 3.1206 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 4.2228 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1640 4.1538 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 0.4623 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 0.1186 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 -1.1583 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 0.6431 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 -2.1669 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 -1.1180 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2796 0.1374 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 1.6377 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 -3.1354 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 -2.0866 -3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 -3.0950 -2.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5519 0.6260 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5948 2.1264 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 1.6204 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -4.1874 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 2.1300 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -4.1370 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 1.4924 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5432 1.9996 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 -5.2811 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 3.3590 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 1.1201 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0059 3.8391 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8958 1.6003 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0865 2.9599 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 -5.9584 2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 2.1811 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 1.3524 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 1.0506 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 2.9302 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 2.5376 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 3.4516 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7541 3.0496 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1241 4.6175 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 4.9235 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3133 5.1390 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0956 3.8971 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 0.8131 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 -0.7999 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 -2.2483 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -0.3302 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 -0.6331 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 2.0535 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -2.0512 -4.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 -3.8395 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 0.2169 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 2.9017 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 -5.0718 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 3.0866 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -3.2759 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 0.5111 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 4.0835 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4943 0.0571 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1562 4.8982 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7375 0.9159 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0769 3.3338 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -6.8762 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -6.1551 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 -5.5786 3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 30 1 0 0 0 0
2 36 1 0 0 0 0
3 30 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 50 1 0 0 0 0
16 20 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 52 1 0 0 0 0
18 23 2 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 2 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C32H33NO3/c1-36-31(34)22-21-27-11-8-14-30(23-27)33(32(35)29-12-6-3-7-13-29)24-28-19-17-26(18-20-28)16-15-25-9-4-2-5-10-25/h2,4-5,8-11,14-23,29H,3,6-7,12-13,24H2,1H3/b16-15+,22-21+
4.3 InChlKey
PTDFLQVUMCFYRH-DYUKIBRESA-N
4.4 Canonical SMILES
COC(=O)C=CC1=CC(=CC=C1)N(CC2=CC=C(C=C2)C=CC3=CC=CC=C3)C(=O)C4CCCCC4
4.5 lsomeric SMILES
COC(=O)/C=C/C1=CC(=CC=C1)N(CC2=CC=C(C=C2)/C=C/C3=CC=CC=C3)C(=O)C4CCCCC4
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
