3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
4.6339 2.3285 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 1.2818 1.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0631 -0.1352 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 -0.9031 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 0.8791 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 3.1636 0.2646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 3.0267 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 2.7121 0.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5047 1.6349 0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0882 1.2192 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 3.1780 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 4.2142 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 3.1552 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 2.5489 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 0.7730 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 1.3342 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -0.0567 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 1.2426 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 0.2496 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7925 -1.2709 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5998 -1.9635 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7250 -1.7306 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 -1.8838 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3399 -3.1157 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4650 -2.8827 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -1.7282 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 -3.0402 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2725 -3.5753 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2545 -2.7291 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8551 -4.0411 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0404 -3.8856 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 2.9897 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 1.6244 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 0.7735 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 0.5634 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 4.2705 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 2.9172 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 4.2911 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 5.1514 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 4.1382 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 3.2108 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 2.3215 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2419 4.0743 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 0.4065 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.6283 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 0.4158 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2968 -1.0445 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5321 -0.0332 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3773 0.7170 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -1.6236 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8790 -1.1951 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1947 -3.6519 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1914 -3.2404 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5179 -0.8633 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 -3.1668 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8497 -4.4716 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1771 -2.6100 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 -4.9416 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7962 -4.6651 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
19 48 1 0 0 0 0
19 49 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
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 30 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,3S)-2,2-dimethyl-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]cyclobutyl]-2-phenoxyacetamide
4.2 InChl
InChI=1S/C25H28N2O4/c1-25(2)18(14-23(25)26-24(28)17-30-21-11-7-4-8-12-21)13-19-15-22(31-27-19)16-29-20-9-5-3-6-10-20/h3-12,15,18,23H,13-14,16-17H2,1-2H3,(H,26,28)/t18-,23+/m1/s1
4.3 InChlKey
JGUGQLCGJXSAPA-JPYJTQIMSA-N
4.4 Canonical SMILES
CC1([C@@H](C[C@@H]1NC(=O)COC2=CC=CC=C2)CC3=NOC(=C3)COC4=CC=CC=C4)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
