3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 0 0 0 0 0 0999 V2000
-4.8778 -0.6709 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 -0.6683 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8318 1.3848 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 1.3814 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -0.6938 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 0.1669 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 0.1722 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -0.6726 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 -0.6845 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 0.1621 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 0.1584 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1530 -0.0229 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1496 -0.0128 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 -1.3004 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 -1.3871 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 0.7938 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 0.8528 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 0.7964 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 0.8572 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 -1.3141 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5574 -1.3063 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5410 -1.3082 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -1.3322 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9265 -0.7953 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2373 0.5776 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 0.5992 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2604 0.5979 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9276 -0.7807 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2599 0.6006 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl heptanedioate
4.2 InChl
InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3
4.3 InChlKey
SHWINQXIGSEZAP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCC(=O)OC
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
