3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.3938 -0.6214 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -0.4721 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -2.7125 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -4.1468 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2416 -2.7651 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 -0.4289 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0985 1.6051 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0282 0.7557 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6308 0.6882 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 1.2422 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9900 -0.6366 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 1.9864 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 -1.7632 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 3.1680 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3381 -0.2581 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 1.8863 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 3.1145 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 1.0450 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -1.6905 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 3.1182 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 -3.0674 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1863 2.0612 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 -1.8200 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 -3.0176 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 4.5010 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 -1.7716 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 1.1465 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 1.7084 -0.6790 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1099 1.6742 1.0652 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7732 -0.7227 -0.7272 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7541 -0.7293 1.0608 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7925 -0.3683 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 1.8842 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 3.5273 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3996 3.3447 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 3.6288 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8252 1.3928 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 -0.0481 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2794 1.3636 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 4.0300 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 1.5711 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 1.5592 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 3.0697 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 -3.9600 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 4.6380 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 4.6188 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 5.3189 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 26 2 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
M ISO 4 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
(1,1,2,2-tetradeuterio-3-methylbutyl) 7,8-dimethyl-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylate
4.2 InChl
InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)/i7D2,8D2
4.3 InChlKey
NFQIAEMCQGTTIR-OSEHSPPNSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C3=C(C(=O)C=C(O3)C(=O)OCCC(C)C)C(=O)N2)C
4.5 lsomeric SMILES
[2H]C([2H])(C(C)C)C([2H])([2H])OC(=O)C1=CC(=O)C2=C(O1)C3=C(C(=C(C=C3)C)C)NC2=O
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
