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
0.1875 -3.7394 -1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 1.0658 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 2.9409 -2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9239 1.9470 2.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -1.6559 1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6859 2.7251 -4.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 4.0601 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7878 1.0781 1.8137 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5138 -0.8014 -1.4253 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 1.0132 -2.9378 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -3.6611 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -2.8561 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -4.1481 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3767 -4.3727 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 1.1986 0.9257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9778 1.4982 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 0.3962 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 2.1826 3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 1.3694 3.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 0.5105 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 1.1101 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -0.7415 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -3.8102 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -1.3508 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 -2.6511 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 1.4076 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0495 0.4193 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 2.4519 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -5.0666 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 -2.7636 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 1.3720 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 -5.1716 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -4.0201 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 2.2492 -3.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8287 2.8826 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6616 0.9055 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6530 0.6262 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 -1.4684 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9209 0.0020 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 0.6817 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 0.6708 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 2.0484 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 2.0375 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 2.7263 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5365 4.7019 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -3.3131 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 -2.8357 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8577 -1.9413 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7077 -4.0949 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 -4.9916 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -4.4027 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -5.4046 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7430 2.1713 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 0.5766 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 2.1423 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1758 0.2477 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -0.5948 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 2.3237 4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 3.1789 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 0.4091 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 1.9104 3.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -1.2333 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 3.2033 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4545 2.4314 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 -5.9732 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 0.4854 -3.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 -6.1500 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 -4.1192 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0547 3.2553 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6779 3.1846 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9434 3.4240 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8856 1.4036 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4602 -0.1699 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6332 1.1064 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3384 -0.4074 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6152 0.5939 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8667 1.0788 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 -1.9355 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 -1.9480 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 0.1626 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.1445 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8764 2.5211 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 2.5604 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4886 4.6643 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2149 4.3022 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 5.7581 -0.3706 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 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)
4.3 InChlKey
DYYYFUGBXFUYRR-UHFFFAOYSA-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
-
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
