3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
2.0490 0.4294 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3976 0.6518 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4873 0.8482 2.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1415 2.2069 1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 2.0785 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 2.4142 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 -0.5804 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -0.0627 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -1.1773 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -1.2606 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3322 2.7027 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 3.3739 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 1.0800 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 1.7797 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 3.6624 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 3.9979 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 -0.6221 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -2.4709 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -2.2800 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -1.1494 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -1.1770 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 -3.5842 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6977 -2.8348 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3831 -2.2628 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 -2.2833 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -3.4801 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 -1.3553 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -0.1378 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1943 0.5946 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 -0.3755 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 2.4752 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4279 3.6440 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 4.1509 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 4.7457 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 0.2410 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -2.5623 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 -2.7161 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4673 -0.2054 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1532 -0.7473 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0764 -4.5319 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -3.6958 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -2.1817 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -2.7150 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0581 -4.3470 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 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 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dibenzyl benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
4.3 InChlKey
UCVPKAZCQPRWAY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3
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
