3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
1.3324 0.6814 0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 2.0122 1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1539 -1.8578 0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1146 -0.8123 -1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9690 -0.5347 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3454 -0.1347 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 0.3155 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5041 -0.9408 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 -0.1066 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3709 0.7234 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8282 -0.5170 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5898 -0.7758 -1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 0.3055 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 1.1090 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 1.3728 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 0.7905 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 -0.2753 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 1.3150 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5174 -0.8169 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 0.7738 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 -0.2922 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -2.3350 1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7886 -1.5959 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9307 -0.4044 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3528 -0.2706 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5079 0.9353 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 1.3737 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 0.2147 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3477 -2.0043 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 0.0121 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 -1.1690 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 1.7861 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 0.6233 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6592 -1.1128 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7993 -0.6616 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0454 0.5385 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4816 -1.2751 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7267 -1.2232 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6427 0.2810 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 0.4346 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8119 -0.7505 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 1.2756 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 2.4406 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 -0.6427 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 2.1440 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7033 1.1918 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2986 -0.3243 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 -1.5697 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5913 -2.7446 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2287 -3.1615 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 21 1 0 0 0 0
4 47 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 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 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 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
4.2 InChl
InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
4.3 InChlKey
RBCYRZPENADQGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCC(=O)OCC1=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
