3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-1.1390 -0.2999 -2.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 0.0209 2.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9023 2.5115 0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 2.5778 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 -0.0413 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -1.0765 -0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2922 -0.9680 0.7292 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6967 -0.3807 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 -0.1976 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 1.1562 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 1.0579 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -0.9938 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 -1.0924 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -0.4365 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -0.2747 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 0.6220 -0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5367 2.3957 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 -1.5818 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 2.1993 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -1.7783 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -0.1782 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 3.5425 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -2.3700 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 3.4452 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 -2.2727 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 1.9957 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 -1.5592 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3489 -2.3181 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -3.7049 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -2.1338 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 -1.9744 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -0.4280 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -0.0933 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 0.7642 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 2.4797 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 -1.5107 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 2.1330 -2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 -1.8575 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8198 -0.2861 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 0.3681 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 4.5230 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6688 -2.9126 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 -2.7413 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 4.3516 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4474 -1.4480 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 -2.1490 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -2.4140 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2857 -1.7566 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 3.3921 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7834 -3.6448 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 -4.2289 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -4.3043 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 26 1 0 0 0 0
3 49 1 0 0 0 0
4 26 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 20 2 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
16 34 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 27 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 44 1 0 0 0 0
25 43 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoic acid
4.2 InChl
InChI=1S/C24H23NO4/c1-2-3-12-17(24(28)29)25-22(26)20-18-13-8-4-5-9-14(13)19(21(20)23(25)27)16-11-7-6-10-15(16)18/h4-11,17-21H,2-3,12H2,1H3,(H,28,29)
4.3 InChlKey
WOHGJIWWPZOXPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(C(=O)O)N1C(=O)C2C(C1=O)C3C4=CC=CC=C4C2C5=CC=CC=C35
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
