3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
9.5113 -1.0240 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5114 -1.0238 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 0.2475 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 0.2470 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8262 0.9427 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8262 0.9430 0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 1.4224 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 1.4216 -1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 0.9114 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 0.9105 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2076 -2.4602 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2078 -2.4599 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6229 0.1270 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6228 0.1270 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9275 -1.1784 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9276 -1.1782 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 0.2081 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8382 0.2078 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 0.9112 -1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 0.9108 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 0.9112 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 0.9108 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 -0.8922 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8643 -0.8924 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9891 1.1866 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9890 1.1867 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4719 -0.8517 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4720 -0.8520 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 1.2272 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5967 1.2271 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0746 0.0847 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0746 0.0848 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 0.9113 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8342 0.9107 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6954 -2.6833 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6957 -2.6830 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7720 -3.3126 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7006 -2.4238 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7723 -3.3123 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7006 -2.4237 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3302 -0.3154 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3863 -1.2259 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3302 -0.3151 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3865 -1.2254 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 0.9242 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 0.9106 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 0.9112 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 0.9236 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3140 -1.7365 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3143 -1.7368 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5612 1.9906 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5610 1.9908 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -1.6485 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8857 -1.6490 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1084 2.0545 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 2.0544 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2151 -2.7606 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1417 -1.8603 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8677 -3.6108 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2154 -2.7600 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1418 -1.8601 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8678 -3.6106 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 19 2 0 0 0 0
9 21 1 0 0 0 0
9 33 1 0 0 0 0
10 20 2 0 0 0 0
10 22 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 23 2 0 0 0 0
13 25 1 0 0 0 0
13 31 1 0 0 0 0
14 24 2 0 0 0 0
14 26 1 0 0 0 0
14 32 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 27 2 0 0 0 0
17 29 1 0 0 0 0
18 28 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(4-propoxycarbonylphenyl) benzene-1,4-dicarboxylate
4.2 InChl
InChI=1S/C28H26O8/c1-3-17-33-25(29)19-9-13-23(14-10-19)35-27(31)21-5-7-22(8-6-21)28(32)36-24-15-11-20(12-16-24)26(30)34-18-4-2/h5-16H,3-4,17-18H2,1-2H3
4.3 InChlKey
RDIFZLLUSIXUMI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C(=O)OCCC
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
