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
-2.4272 1.1068 1.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 0.2402 -2.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1045 -2.6877 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 -1.7150 0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 -0.3930 -0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 -0.2918 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -0.0826 0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0867 1.2750 0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0831 0.8463 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2797 -0.3484 -0.4146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3237 2.4253 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 2.1112 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 -0.0631 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 -1.6286 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -0.7568 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 -0.5296 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 -0.0496 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 0.1781 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 0.3632 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 -0.8548 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 1.5013 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 0.6957 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 -0.4058 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 2.5192 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 3.3777 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 2.9305 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 1.9693 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 -1.8456 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 -0.4990 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -0.1315 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 -1.6032 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 1.0272 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 -0.4272 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -0.0296 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 1.2637 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 -3.5361 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2627 0.1470 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 -0.0185 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 1.4511 0.9385 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
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)
4.3 InChlKey
JUQMLSGOTNKJKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
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
