3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 0 0 0 0 0 0999 V2000
-4.0994 -0.7480 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 4.6829 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 6.0323 -0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1960 -1.3028 0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9871 0.7669 -0.9731 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -2.8722 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 -3.8955 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -2.7273 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 -5.2402 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7652 -4.0747 -2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5837 -5.0899 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2130 -1.5429 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 -2.3154 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 -0.0081 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 -1.8501 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 1.1499 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 0.0796 2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 -2.0418 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -1.2258 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 2.3958 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3803 1.3256 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 2.4836 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 -1.6090 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -0.7931 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 -0.9847 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -0.5349 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 3.6040 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -0.1367 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 -0.5008 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6864 0.3294 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 0.2955 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 -0.0687 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 3.6433 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 4.9394 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8992 1.1960 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4240 0.8064 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 5.8318 -3.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 -3.2257 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 -3.5177 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -4.0411 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -2.2850 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -2.0433 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 -5.6928 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -5.9242 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 -3.9425 -3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -4.4614 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 -6.0612 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -4.7718 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -2.5370 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 -3.2913 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 1.0748 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 -0.7918 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -2.5337 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -1.0722 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 1.3939 4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6357 3.4451 3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -1.8076 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -0.2870 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 4.5355 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7004 -0.1170 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8898 -0.8305 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9151 0.6012 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0872 -0.0666 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 2.7651 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8661 1.5072 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1082 0.3821 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5004 2.0590 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4558 1.1648 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 1.4903 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4028 -0.1920 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 6.3503 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 6.5039 -3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 5.4912 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 34 1 0 0 0 0
2 37 1 0 0 0 0
3 34 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 30 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 51 1 0 0 0 0
17 21 1 0 0 0 0
17 52 1 0 0 0 0
18 23 1 0 0 0 0
18 53 1 0 0 0 0
19 24 2 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 2 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 32 2 0 0 0 0
29 61 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
4.3 InChlKey
VLQTUNDJHLEFEQ-KGENOOAVSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4
4.5 lsomeric SMILES
CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)/C=C/C(=O)OC)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
