3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 0 0 0 0 0 0999 V2000
-1.6124 -2.3030 2.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 -1.9537 -2.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 4.1786 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3285 3.4564 -1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 4.7887 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 -3.7237 0.6049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -3.2585 -0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -4.6566 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 -4.6531 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -4.8037 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -4.4950 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 -2.5541 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 -2.0818 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -1.6032 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -0.9529 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 0.5968 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 -0.4217 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 0.2586 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 1.4456 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 1.9228 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 0.2346 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7575 2.8868 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 1.2930 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 2.7218 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 1.1985 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 2.5246 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 2.4164 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 3.8452 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 3.6926 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 -5.4825 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -3.7278 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 -3.8388 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -5.5912 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -5.7336 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 -4.8460 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 -4.5407 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -5.3082 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 -3.8381 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -3.2636 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -1.9049 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -1.1582 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 -0.1520 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 0.4230 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 2.2096 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9022 -0.7882 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 0.3197 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 2.8597 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 0.9023 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1974 2.2917 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 4.8340 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 4.2426 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 3.0244 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 5.5868 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 22 1 0 0 0 0
3 51 1 0 0 0 0
4 26 1 0 0 0 0
4 52 1 0 0 0 0
5 29 1 0 0 0 0
5 53 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 38 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 39 1 0 0 0 0
8 9 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 11 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 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
4.2 InChl
InChI=1S/C22H24N2O5/c25-18-8-3-16(4-9-18)6-11-21(28)23-13-1-2-14-24-22(29)12-7-17-5-10-19(26)20(27)15-17/h3-12,15,25-27H,1-2,13-14H2,(H,23,28)(H,24,29)/b11-6+,12-7+
4.3 InChlKey
NDUQQMKMMARZRU-GNXRPPCSSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)NCCCCNC(=O)C=CC2=CC(=C(C=C2)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
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
