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
3.4765 1.5221 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 3.5526 -0.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 1.3302 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -0.2694 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 1.7757 -0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 -0.6579 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 0.1263 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 0.0933 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -0.6329 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 0.5377 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 -0.1562 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8327 -0.4403 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 0.1268 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9351 0.4134 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 -1.8015 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6668 -0.1109 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 2.3511 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2234 -0.0679 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3323 -2.2894 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4204 -1.4222 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 0.2658 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 -3.7423 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 1.4665 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1299 0.0310 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2310 2.7840 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4585 -0.3881 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5235 0.5145 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 -1.7022 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8134 0.1064 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9840 -2.1102 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0435 -1.2059 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 -0.9164 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 0.7575 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -0.4868 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 -1.7125 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 1.6065 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 0.4134 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 -0.7840 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 0.8749 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 1.1791 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 -0.4681 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -2.4904 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 0.4740 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -1.1673 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5798 2.3751 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0782 0.6036 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4250 -1.7866 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 -4.3519 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5643 -4.0499 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 -3.9623 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 2.9225 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 3.5849 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 2.8941 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3857 1.5453 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 -2.4253 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6388 0.8101 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1636 -3.1320 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0478 -1.5237 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 21 1 0 0 0 0
6 24 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
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
24 26 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 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 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
6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
4.2 InChl
InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)
4.3 InChlKey
ODNICNWASXKNNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)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
