3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
-9.7751 0.3029 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8941 -2.2343 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9321 2.2685 0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6765 2.0975 -0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6662 -2.6597 0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5456 -1.5337 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 0.7487 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 -0.5511 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 0.7485 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4409 0.0228 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0012 -1.2565 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5158 1.0152 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 -0.2685 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6362 -1.5434 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1508 0.7281 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.7488 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 0.7485 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 1.9533 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 -0.4563 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -0.2613 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 1.9536 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -0.4563 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -0.8543 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5936 -1.4756 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5988 0.9322 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9931 0.9259 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9878 -1.4821 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6876 -0.2814 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 0.0676 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 -0.3528 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3502 0.7807 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3777 -3.0444 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9217 3.2239 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9038 3.2947 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8884 -3.8497 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3039 -2.5439 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4140 1.4711 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 1.6410 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 2.9025 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 -1.4197 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9928 -1.1559 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 2.9001 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 -1.4283 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -1.9108 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0041 -2.3826 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 1.8590 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 1.6712 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7742 -0.2863 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4983 1.1285 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4151 0.9589 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2449 0.0361 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8827 1.7227 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0844 -3.7699 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8984 -2.4317 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5532 -3.5879 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4320 4.1646 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2685 3.4233 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3630 2.9384 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2694 3.3116 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3352 3.4655 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6087 4.1271 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5894 -4.6895 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3116 -3.8603 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2592 -4.0119 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 26 1 0 0 0 0
4 34 1 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 30 2 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
7 47 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 17 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
13 20 1 0 0 0 0
13 24 2 0 0 0 0
13 25 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 29 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C28H29NO6/c1-31-23-14-20(15-24(18-23)32-2)7-6-19-8-11-22(12-9-19)29-27(30)13-10-21-16-25(33-3)28(35-5)26(17-21)34-4/h6-18H,1-5H3,(H,29,30)/b7-6+,13-10+
4.3 InChlKey
KOZAEBHIXYBHKA-FCXQYMQBSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)NC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)NC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)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
