3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-2.1403 2.5451 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 -2.6339 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 -1.9734 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 0.1114 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3869 0.3221 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 -1.0311 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 0.9421 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 -0.4111 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 1.3581 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -1.4471 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 0.7034 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -0.2686 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 -2.0031 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 -1.6190 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 1.9141 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5438 -0.7921 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2037 1.5300 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5436 0.1797 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 -0.7484 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -0.0701 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7941 -0.7554 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 1.2216 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 -0.1192 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 1.8578 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1667 1.1873 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 1.7545 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -3.0621 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 -2.4376 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6235 2.9733 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8350 -1.8383 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 1.1110 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9840 2.2847 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5886 -0.1167 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 -1.7704 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 1.7671 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8971 -0.6406 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 2.8715 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1329 1.6819 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 19 2 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(9,10-dioxoanthracen-2-yl)benzamide
4.2 InChl
InChI=1S/C21H13NO3/c23-19-15-8-4-5-9-16(15)20(24)18-12-14(10-11-17(18)19)22-21(25)13-6-2-1-3-7-13/h1-12H,(H,22,25)
4.3 InChlKey
SIGATAYQAZTAOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=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
