3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
3.1755 -0.5564 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 -1.3548 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -2.2872 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 -1.0021 1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 0.9113 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8724 0.2759 -0.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 3.3534 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 1.9614 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 3.6612 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 2.5635 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 1.2483 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 -1.8715 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -0.4119 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7961 2.8502 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 0.5952 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 1.8568 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -2.2974 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1986 -1.8023 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 -2.8226 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 -0.5087 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 -1.2681 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 -3.0945 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 3.4076 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 4.0980 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 1.7543 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 1.9016 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 4.6188 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 3.7572 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 3.8558 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 2.0784 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -2.6310 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -1.4792 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2334 -3.1452 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3107 -1.4496 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7339 -1.0846 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6907 -2.7762 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8285 -2.3763 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 -3.1211 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 -3.7567 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9229 -0.1128 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5437 -1.2233 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 -3.8650 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 -2.4846 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -3.5820 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
4.2 InChl
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-5-6-11-7-8-12(17-14(11)18)10-13(19)21-4/h7-8H,5-6,9-10H2,1-4H3
4.3 InChlKey
IJHJVBXIXJMORX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC2=C1N=C(C=C2)CC(=O)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
