3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
-3.9272 -1.9918 -0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 -1.4101 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 0.7194 3.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 -3.6316 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 2.4984 -1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 2.4515 4.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 4.8852 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 -2.9652 -0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 0.9276 0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2953 1.6705 2.8742 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 -3.2603 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 -2.6150 2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 -3.4403 2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 -2.4069 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 -2.1011 0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2553 -3.5166 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -1.8978 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 -4.5792 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -4.3269 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 -1.0271 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -0.1580 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 -0.9172 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -0.7930 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 0.0691 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 0.2482 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 -2.7410 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 0.7961 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -0.2485 2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 -0.6201 -2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 1.4624 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 -1.0952 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 0.5940 -3.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 1.6353 -2.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 1.6574 3.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 -1.7353 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9877 0.4254 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3840 -1.6398 -2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 2.5605 -2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 3.1778 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 4.5527 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 2.3766 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 5.1264 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 2.9505 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 4.3253 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 4.0077 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -4.1142 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 -1.5420 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -3.0304 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6153 -4.4105 2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5412 -2.9219 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 -1.5386 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 -2.9952 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 -2.0652 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 -3.6429 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 -3.6814 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -0.9126 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -1.9339 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8952 -5.5740 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -4.5652 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -5.0607 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 -4.4404 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 -1.5740 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 -1.2318 3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 -0.0888 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 -1.4243 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 2.3608 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8531 0.7279 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 2.5782 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5811 -1.2957 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7463 -2.8119 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 -1.5719 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 0.7472 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 0.8899 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5634 0.8231 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3459 -1.1745 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 -1.4239 -3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5707 -2.7165 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 3.1741 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8695 1.5656 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8750 5.1860 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 1.3065 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 6.1979 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 2.2698 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 4.6204 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 3.5321 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 3.2757 1.9762 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 26 1 0 0 0 0
2 31 1 0 0 0 0
3 28 1 0 0 0 0
3 34 1 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 38 1 0 0 0 0
6 34 2 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 24 2 0 0 0 0
9 27 1 0 0 0 0
10 27 1 0 0 0 0
10 34 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 19 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 25 1 0 0 0 0
25 30 2 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 65 1 0 0 0 0
30 33 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 33 2 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 39 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 80 1 0 0 0 0
41 43 2 0 0 0 0
41 81 1 0 0 0 0
42 44 2 0 0 0 0
42 82 1 0 0 0 0
43 44 1 0 0 0 0
43 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[7-[2-(cyclopropylmethoxy)-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C35H41N3O7/c1-35(2,3)45-34(40)38-16-6-7-24(18-38)26-17-28(36-32-27(26)21-44-33(39)37-32)31-29(42-19-22-10-11-22)8-5-9-30(31)43-20-23-12-14-25(41-4)15-13-23/h5,8-9,12-15,17,22,24H,6-7,10-11,16,18-21H2,1-4H3,(H,36,37,39)/t24-/m0/s1
4.3 InChlKey
DYYYFUGBXFUYRR-DEOSSOPVSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)OCC6=CC=C(C=C6)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](C1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)OCC6=CC=C(C=C6)OC
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
