3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
-3.9948 -1.4172 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 3.3202 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 -2.2052 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 -2.4495 -1.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 0.5185 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 0.5572 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7234 0.4808 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 0.5650 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 0.4083 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 0.6789 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 0.3362 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -0.4567 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 1.9470 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5937 0.2975 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -0.3222 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 2.0815 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8063 0.9469 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 -1.7866 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 -3.5005 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 1.3984 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 -0.3665 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 1.4514 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 -0.3025 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 -0.3895 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6481 1.3737 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -0.3228 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 1.4080 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 -0.4730 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 1.2892 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 1.2055 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0586 -0.5573 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 2.8352 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3548 0.2452 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7117 -0.5778 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 1.1949 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 1.0455 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5008 -2.2321 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 3.2266 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -3.6943 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 -4.2665 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6147 -3.5243 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
17 36 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-heptyl-4,6-dihydroxybenzoate
4.2 InChl
InChI=1S/C15H22O4/c1-3-4-5-6-7-8-11-9-12(16)10-13(17)14(11)15(18)19-2/h9-10,16-17H,3-8H2,1-2H3
4.3 InChlKey
UXZJWFSSCUTTBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=C(C(=CC(=C1)O)O)C(=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
