3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
-7.3176 -0.4888 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8751 -1.8917 0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 -2.4666 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 -1.7078 -1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 1.6137 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 0.5372 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 1.2425 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 0.9218 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2659 2.2726 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 -0.1414 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 1.9457 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 0.2283 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 0.6886 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 -0.8413 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 -0.3600 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1954 -1.5528 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 2.5747 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 1.7438 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 0.3924 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9400 -0.4185 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 0.2659 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 1.1262 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 1.0475 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9177 1.8859 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 2.4110 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 3.2413 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 -1.1036 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6369 -0.2867 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 1.8866 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 2.7770 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3891 1.1523 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1046 0.3924 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 0.6690 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6168 -0.3564 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9951 -1.1733 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9108 -3.2836 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 36 1 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 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-dodec-2-enedioic acid
4.2 InChl
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
4.3 InChlKey
MAZWDMBCPDUFDJ-VQHVLOKHSA-N
4.4 Canonical SMILES
C(CCCCC(=O)O)CCCC=CC(=O)O
4.5 lsomeric SMILES
C(CCCCC(=O)O)CCC/C=C/C(=O)O
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
