3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
1.3336 -2.5332 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 2.0942 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 2.0281 -2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 0.2198 -2.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 0.6256 0.8906 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -0.2580 0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 1.5085 0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 -0.7967 1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1911 1.5854 1.0224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3754 -1.3552 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 0.9061 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 -0.4182 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 -1.3309 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 0.9499 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -0.6299 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 2.0340 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 0.5920 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 -0.3766 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 -1.7404 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9013 0.7533 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 -1.5920 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 -0.3633 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 0.1057 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 -0.9869 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2726 -0.0223 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 -1.1146 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0948 -0.6324 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 0.7478 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 -0.9623 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 2.4575 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -2.3485 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -1.4746 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 2.4786 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5743 1.1915 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 2.4902 2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 2.7715 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 -2.7046 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3998 1.7098 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5121 -2.4460 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6448 -0.2700 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7719 -1.3640 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 0.3449 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 -1.5890 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 -0.7327 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 2.4535 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 28 1 0 0 0 0
3 45 1 0 0 0 0
4 28 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
4.2 InChl
InChI=1S/C21H17N3O4/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17-19(25)24(21(28)23(11)17)16-9-5-3-7-13(16)20(26)27/h2-9,11,17,22H,10H2,1H3,(H,26,27)/t11?,17-/m0/s1
4.3 InChlKey
AJQRWQROQKHODQ-KLLZUTDZSA-N
4.4 Canonical SMILES
CC1C2=C(C[C@@H]3N1C(=O)N(C3=O)C4=CC=CC=C4C(=O)O)C5=CC=CC=C5N2
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
