3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-5.6353 -0.2435 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1931 0.0230 -1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 0.1066 -1.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 -0.1034 0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -0.0200 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9860 -1.3199 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 1.2829 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 0.0519 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 -1.5645 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 1.1801 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 -0.4306 -2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 -2.2913 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 2.5362 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 0.5984 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 0.0614 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 -2.7805 2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 2.3306 2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -0.3667 -2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -3.5072 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 3.6867 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 0.6625 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 -3.7519 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 3.5839 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 0.1798 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 0.1893 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 0.1451 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 -0.1416 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8890 -0.0233 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 -0.0735 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 0.6339 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4159 -0.8341 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 0.2385 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 -0.8864 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 -2.2278 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 2.6433 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 0.9793 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 -2.9721 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 2.2507 3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 -0.7480 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 -4.2736 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 4.6626 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 1.0870 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 -4.7009 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 4.4795 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1444 0.2280 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 0.3191 -3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 0.2431 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 -0.2754 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 -0.2760 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 49 1 0 0 0 0
2 29 2 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 15 2 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 19 2 0 0 0 0
12 34 1 0 0 0 0
13 20 2 0 0 0 0
13 35 1 0 0 0 0
14 21 2 0 0 0 0
14 36 1 0 0 0 0
15 25 1 0 0 0 0
16 22 2 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
17 38 1 0 0 0 0
18 24 2 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(tritylamino)pyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C25H20N2O2/c28-24(29)19-16-17-23(26-18-19)27-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-18H,(H,26,27)(H,28,29)
4.3 InChlKey
PWMITERXCIMRAY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC=C(C=C4)C(=O)O
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
