3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
26 28 0 0 0 0 0 0 0999 V2000
0.0884 1.3226 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -0.9035 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 0.2578 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -0.5040 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 0.8897 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 0.2372 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 -2.1497 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -1.2025 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 1.6225 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -1.0094 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 -2.1865 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 -0.4836 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 0.9081 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 1.4818 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 1.7195 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 2.2941 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -3.0766 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -2.2878 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 2.7065 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 -1.0886 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 -3.1453 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -1.0187 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 1.4478 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 2.3083 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 2.6981 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 0.9644 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethenyl-9H-carbazole
4.2 InChl
InChI=1S/C14H11N/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12/h2-9,15H,1H2
4.3 InChlKey
APQXWKHOGQFGTB-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC1=C2C(=CC=C1)C3=CC=CC=C3N2
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
