3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 38 0 0 0 0 0 0 0999 V2000
0.0625 -3.3565 0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 -1.4190 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 2.0023 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -0.0876 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 0.6708 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -0.6686 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 1.2518 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -1.0608 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -0.1271 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 0.7103 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 1.6440 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 1.1919 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2751 -0.6086 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 -1.1661 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 1.7493 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 1.5258 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 -0.9426 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -2.4759 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0793 -0.8476 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 1.4310 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 0.4790 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 0.1042 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 2.6991 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -2.4284 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 3.0117 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4416 -2.2135 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4636 2.7890 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 2.5590 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 -1.9757 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -2.7608 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 -1.6454 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 2.2290 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 0.7050 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6223 -0.1218 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
7 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,11-dihydroindolo[3,2-b]carbazole-12-carbaldehyde
4.2 InChl
InChI=1S/C19H12N2O/c22-10-14-18-12-6-2-4-8-16(12)20-17(18)9-13-11-5-1-3-7-15(11)21-19(13)14/h1-10,20-21H
4.3 InChlKey
ZUDXFBWDXVNRKF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=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