3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
2.6752 -2.6928 0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -0.8042 -2.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4375 0.2623 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 2.8908 0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7896 1.7477 1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 -1.6997 -1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 1.4258 0.1561 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -0.5189 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -2.1598 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 -1.9538 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 -1.4623 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 -2.3818 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 -1.9099 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -1.7189 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 2.8151 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0694 1.1960 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 3.2955 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 1.6477 -2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 3.0940 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1639 -0.9543 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6601 -0.7133 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 0.3691 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -2.0319 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -0.2721 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9200 -2.8248 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 1.0329 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 -0.9392 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 1.6328 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2629 -0.3087 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9933 0.9800 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0086 2.9569 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 -3.2387 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -2.5226 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3992 -0.8953 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -0.3735 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 -1.6830 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -2.1704 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2887 -3.4603 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 -2.9803 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -1.3766 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 3.4281 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 2.8787 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 0.1403 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 1.7521 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9473 2.7343 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 4.3530 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 1.5460 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9602 0.9975 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 3.7656 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 3.3628 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -2.6065 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 -3.8981 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8694 -2.5983 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 1.5593 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5062 -1.9553 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1724 -0.8196 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6052 3.7888 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7806 3.1527 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 14 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-benzodioxol-5-yl-[4-[5-methyl-4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C23H27N3O5/c1-15-20(23(28)25-9-3-2-4-10-25)24-21(31-15)16-7-11-26(12-8-16)22(27)17-5-6-18-19(13-17)30-14-29-18/h5-6,13,16H,2-4,7-12,14H2,1H3
4.3 InChlKey
RUQMHGVRGWFDQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(O1)C2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5
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
