3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-4.3500 -0.4219 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 2.5786 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7374 -2.3024 1.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 1.6974 -1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 1.4316 -1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 -1.9774 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 -1.6921 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -0.7913 1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 -2.8941 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -0.3306 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4384 -2.6017 -2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 0.8466 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 2.0259 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -1.1608 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 0.8029 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 -3.7817 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 1.9572 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 2.6000 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 2.5976 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 1.3711 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 1.3759 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 0.2313 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 0.2409 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 -0.9039 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 -0.8991 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -2.2337 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 -2.8597 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -1.4617 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 -0.8130 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 -1.0776 2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5324 0.0217 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1897 -3.7647 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 -3.1534 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 -1.7187 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -2.3743 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 2.9558 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 2.0817 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 -4.6747 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 -3.5532 -3.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -4.0131 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 3.4884 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 2.6783 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 3.5101 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 1.7328 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2780 2.2566 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 0.2146 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 0.2436 3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -1.7926 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -1.7839 2.3674 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 17 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenylethyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
4.2 InChl
InChI=1S/C20H24O5/c1-2-3-4-8-11-16-17(20(23)25-19(16)22)14-18(21)24-13-12-15-9-6-5-7-10-15/h5-7,9-10H,2-4,8,11-14H2,1H3
4.3 InChlKey
UQIAYBCRQGQHFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC1=C(C(=O)OC1=O)CC(=O)OCCC2=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
