3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
4.7011 -0.2724 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 -2.4499 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 2.9175 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 1.6366 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 -0.3191 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -0.5731 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 1.0482 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.6709 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -1.2309 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 1.7027 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -0.5596 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -1.7373 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 0.8062 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 0.7789 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 -0.3626 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -1.6163 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 -1.4780 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2627 1.0383 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3705 2.6329 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 -2.7242 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9871 1.8077 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 1.2428 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3444 -2.5163 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -2.1172 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -2.1166 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -0.9271 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0007 1.5897 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 1.5888 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 0.9228 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3-methyl-9H-carbazole-1,4-dione
4.2 InChl
InChI=1S/C14H11NO3/c1-7-5-11(16)13-12(14(7)17)9-4-3-8(18-2)6-10(9)15-13/h3-6,15H,1-2H3
4.3 InChlKey
FBXPHUZRLGTRFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C1=O)C3=C(N2)C=C(C=C3)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
