3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-5.7515 -1.0000 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 2.1513 0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 0.9842 -1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5777 0.8907 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 0.4244 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -0.9680 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6601 0.9161 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3469 0.1977 0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5275 -0.3246 0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3644 -1.1058 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8636 -1.4792 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -0.1937 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0665 -0.5620 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 2.1854 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 1.3203 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0244 -0.2175 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 1.0187 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 1.1538 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -0.8608 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 0.2636 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -1.7130 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 -1.8011 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 -1.0881 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 -0.3850 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 -1.1491 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6172 0.2517 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0384 -0.4950 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4172 0.1983 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4183 1.3864 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 -0.9383 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 -1.9634 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0365 -2.4529 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 -1.5375 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 -1.0747 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 0.6471 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 2.9922 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 2.0261 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9840 2.5694 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 0.5258 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 2.1815 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7383 1.6134 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2973 -0.0117 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4428 0.5767 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5171 -1.1509 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 2.0385 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 1.5050 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 -0.6308 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -1.4935 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 0.8643 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 0.0221 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -2.0358 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -2.6143 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -2.7092 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 -2.1275 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -0.3387 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -1.7031 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 -0.5350 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4600 2.4815 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2486 1.0149 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 2 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
4.2 InChl
InChI=1S/C23H30N2O4/c1-21(2)22(3)6-7-23(21,13-19(22)26)20(27)25-10-8-24(9-11-25)14-16-4-5-17-18(12-16)29-15-28-17/h4-5,12H,6-11,13-15H2,1-3H3/t22-,23+/m1/s1
4.3 InChlKey
CIWHWNOFXQKTNT-PKTZIBPZSA-N
4.4 Canonical SMILES
C[C@]12CC[C@](C1(C)C)(CC2=O)C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5
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
