3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 64 0 0 0 0 0 0 0999 V2000
-0.5467 -4.5392 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 2.3973 2.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5460 1.0291 1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 2.8478 -3.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 -0.7620 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4657 -2.9684 -1.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 1.8785 0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 -2.2236 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 -2.1375 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 -3.6612 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1358 -0.6638 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6507 0.7738 1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5597 -3.7812 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6295 1.7679 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5038 -3.4182 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 2.1863 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5196 -2.3692 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 2.2366 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -2.6369 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 2.5212 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 -1.6763 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 2.6067 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -0.3082 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -2.1354 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 1.9975 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 3.2967 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 0.6010 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -1.2263 1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 2.0785 -2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 3.3778 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 0.1420 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2553 2.7687 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -1.5600 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5804 -1.8677 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3112 -2.7920 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2250 -2.4956 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5362 -4.0232 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -4.3133 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8624 -1.0178 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9546 -1.2969 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2472 -0.4256 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5307 0.7788 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9925 1.1132 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 -3.4619 -2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 -4.8270 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 2.7653 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 1.4819 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 -2.0177 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 1.7886 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 -1.4127 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 2.0549 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 -3.6202 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6099 2.7210 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 0.0955 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 -3.1983 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 1.4310 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 3.7774 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 1.6661 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7220 -1.5965 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 1.5975 -3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 3.9175 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3115 0.5385 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 3.3594 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 31 1 0 0 0 0
3 62 1 0 0 0 0
4 32 1 0 0 0 0
4 63 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 41 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 48 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 28 2 0 0 0 0
24 55 1 0 0 0 0
25 29 1 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
28 59 1 0 0 0 0
29 32 2 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
4.2 InChl
InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+
4.3 InChlKey
QYBCBMVQSCJMSA-VOMDNODZSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)NCCCCNCCCNC(=O)C=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(C=C2)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
