3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
2.9058 0.2133 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -0.3161 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 -1.0234 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 -0.1399 1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 2.3190 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 3.4213 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 1.2111 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.8211 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -1.7089 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0684 4.5043 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 -0.8548 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 -2.8205 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 0.7107 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 0.9466 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -2.6319 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -0.6584 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -3.7434 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 -3.6491 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 1.8907 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 0.2188 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 2.1099 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 0.4381 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 1.3837 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 2.7347 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 1.8902 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8321 2.9963 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 3.8707 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 0.7656 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 1.6169 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 4.0921 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 4.9720 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 5.2842 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -2.9001 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 0.4044 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 1.6321 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 -2.5962 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 -4.5359 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -4.3700 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 2.4603 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -0.5217 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 2.8456 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 -0.1278 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8812 1.5542 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
4.3 InChlKey
IRIAEXORFWYRCZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
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
