3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-3.2738 -0.2836 -1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6520 2.0041 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 3.0501 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 0.4457 -1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -0.4902 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -1.4622 -0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 -1.1738 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 -0.2027 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -0.9982 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 0.1225 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 0.8636 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 -2.3354 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 0.2133 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 1.2795 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.9543 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7722 -1.1481 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6721 1.2132 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -0.3739 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -3.4893 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 0.9954 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 -1.0247 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3931 -0.6309 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 1.7141 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 -0.3061 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3475 1.0633 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 -2.3053 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 -2.5037 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 -0.0234 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2455 1.2735 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -2.0945 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 -0.5935 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 1.8184 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 1.7965 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 0.3046 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 -4.4320 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -3.3407 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -3.5810 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -2.3220 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 1.5102 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 -2.0913 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -2.0841 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8243 0.0052 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -0.8129 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0023 1.6116 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8622 2.2003 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 3.3856 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 23 1 0 0 0 0
3 46 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[(3-hydroxyphenyl)methyl]urea
4.2 InChl
InChI=1S/C18H21N3O4/c1-3-15(14-7-8-16(23)11(2)17(14)24)20-21-18(25)19-10-12-5-4-6-13(22)9-12/h4-9,22-24H,3,10H2,1-2H3,(H2,19,21,25)/b20-15+
4.3 InChlKey
FBCPIOAXERAOIA-HMMYKYKNSA-N
4.4 Canonical SMILES
CCC(=NNC(=O)NCC1=CC(=CC=C1)O)C2=C(C(=C(C=C2)O)C)O
4.5 lsomeric SMILES
CC/C(=N\NC(=O)NCC1=CC(=CC=C1)O)/C2=C(C(=C(C=C2)O)C)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
