3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
1.2321 0.9715 0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 -1.1785 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 0.5713 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -3.2117 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 -0.2793 1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -0.6673 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 1.5003 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 1.0386 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 0.1930 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 -2.5518 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 0.7080 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5352 -3.2877 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 2.8102 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0209 1.8868 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 0.6385 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -0.3246 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3921 3.6586 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6199 3.1969 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 1.0603 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -3.8680 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 0.8882 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 -3.7533 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 -0.8522 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 0.2731 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -2.9559 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 -2.6537 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 0.1375 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 1.7679 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 -4.3375 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 -2.8344 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 3.2063 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 1.5387 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 4.6798 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 3.8578 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 0.5019 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 2.1215 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 -4.9246 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 -3.4007 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4845 1.4310 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 -0.1664 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 1.2553 -2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -2.7018 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 -4.2030 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 -4.2498 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(2-ethoxyethyl) benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C16H22O6/c1-3-19-9-11-21-15(17)13-7-5-6-8-14(13)16(18)22-12-10-20-4-2/h5-8H,3-4,9-12H2,1-2H3
4.3 InChlKey
RMKYMNRQXYPJHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCC
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
