3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.7689 1.6282 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0294 2.1903 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 -2.5504 -1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 -2.3835 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 0.4289 -0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 -0.4605 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 0.4027 0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8953 1.4440 0.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1382 0.2365 -0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7573 -0.3888 -0.6865 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8555 0.7898 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 -0.0527 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2279 1.0931 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -1.8626 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -0.9291 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6030 1.0347 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 -0.9967 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 0.9334 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3389 -0.5574 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 -0.1468 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 2.3886 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.0926 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -0.2017 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 1.5476 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 0.1984 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7635 -1.1112 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 0.3257 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -1.5742 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 -1.3314 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 2.0842 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 0.5040 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -0.4402 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -2.0448 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 1.3174 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 1.5716 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -3.5202 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1989 -0.1974 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 0.0214 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5485 -1.6016 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 14 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
4.2 InChl
InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1
4.3 InChlKey
JUQMLSGOTNKJKI-IZUQBHJASA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
4.5 lsomeric SMILES
CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3
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
