3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
3.0193 0.8174 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 -1.3952 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 1.9520 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 -2.0777 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 1.8926 -1.6966 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4114 0.3833 -1.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -2.3912 0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 1.2558 -1.2954 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3486 -0.1935 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -0.1939 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -1.5566 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 0.8569 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 -1.2627 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -2.5684 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 1.5330 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1482 1.1412 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 0.9962 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 -1.7154 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -1.3548 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 -3.9245 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 2.5036 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 2.1119 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5899 2.7931 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 1.8986 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 -1.5017 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 0.0103 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 -3.1712 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 0.6165 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -2.1765 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 -1.5443 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 -0.4408 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -4.1162 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 -4.7038 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 -4.0267 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 3.0557 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 2.3317 3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 3.5473 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 2.8132 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 1.6367 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 2.0486 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1958 -2.5504 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 -0.9013 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 -1.1217 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
4.3 InChlKey
HYIMSNHJOBLJNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=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
