3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
3.9894 -0.6487 -1.3629 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 0.0415 -2.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 -2.0027 -1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 1.7310 1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4908 -0.4212 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -2.5621 1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1370 -2.6358 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 0.3459 -1.0266 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.0593 2.7273 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -1.5425 2.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 0.5334 -0.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5492 2.0041 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7055 2.6036 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5801 -0.2797 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 1.7345 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 0.3702 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 2.8909 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -1.0801 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 2.3762 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -0.7840 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 0.0213 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -1.7398 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 2.3649 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6415 1.2090 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 -2.8675 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8243 1.0425 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 -0.1332 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 0.9993 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 -1.3240 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1395 -0.2199 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7684 -1.3661 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4625 -3.3882 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 0.0949 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 1.9940 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 3.6084 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 2.7164 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 -0.2827 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 -1.3225 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 2.1672 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 1.7268 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 0.7589 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 0.9313 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 3.8971 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 3.0103 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1869 -1.6719 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 -1.1449 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.5458 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0950 3.2566 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2030 2.3415 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 3.1619 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1527 0.9579 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 1.9972 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3891 1.6227 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -3.6293 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 -3.3518 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -2.5400 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 -0.1191 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9338 1.9172 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7814 -0.2576 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -4.0994 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2105 -3.9491 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 29 1 0 0 0 0
6 32 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 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
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-ethylpiperidin-4-yl]acetamide
4.2 InChl
InChI=1S/C22H29N3O6S/c1-4-17-12-25(32(27,28)22-14(2)24-31-15(22)3)8-7-18(17)10-21(26)23-11-16-5-6-19-20(9-16)30-13-29-19/h5-6,9,17-18H,4,7-8,10-13H2,1-3H3,(H,23,26)/t17-,18-/m0/s1
4.3 InChlKey
AUHSSAGIUIAGCJ-ROUUACIJSA-N
4.4 Canonical SMILES
CC[C@H]1CN(CC[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=C(ON=C4C)C
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
