3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
-1.0930 3.6370 -1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -3.1826 -0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 -3.6793 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 2.2929 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 1.3164 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 0.7735 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 2.2781 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 -0.2427 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 2.8816 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6789 -0.8433 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 3.8931 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5972 -1.8406 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 3.2889 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 -2.4706 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 1.5401 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 0.1503 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 -0.8823 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 -0.0897 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -2.1735 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.3810 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -2.4228 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 -2.8437 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 0.4787 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 1.8300 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 1.6082 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 0.2990 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.7415 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 3.0894 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 -1.0521 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 0.2443 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 3.3928 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 2.0760 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2789 -0.0407 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1497 -1.3448 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 4.3495 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 4.7033 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 -1.3351 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9988 -2.6322 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0666 -3.0134 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2226 -1.7087 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2337 -3.1787 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 2.1387 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 1.5110 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 2.0941 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 -0.6258 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 0.7147 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1488 -1.5611 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -3.6615 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -3.7646 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 -2.4845 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -2.1417 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 48 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
4.2 InChl
InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-9-10-18(21)19-14-15-11-12-16(20)17(13-15)22-2/h11-13,20H,3-10,14H2,1-2H3,(H,19,21)
4.3 InChlKey
QLHTWDQJPOTDMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
-
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
