3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
3.5280 -0.7729 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 0.0398 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 0.0357 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 1.1837 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -1.6117 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0187 0.3820 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 1.0797 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6832 -1.0127 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 -1.0724 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 1.0756 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -1.0166 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 0.0233 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4186 0.9152 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 0.6258 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 -0.5827 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3194 0.6221 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 -0.5862 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0152 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 2.1867 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 -2.1622 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 2.2645 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4702 -2.6816 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 1.9056 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 -1.8352 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7556 -1.6980 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 1.8964 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -1.8395 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9605 0.5748 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4379 2.0104 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9604 0.5746 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 1.1027 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -1.0568 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 1.0911 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8583 -1.0579 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1013 0.0133 0.0000 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 8 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methyl-2-(4-phenylphenyl)indolizine
4.2 InChl
InChI=1S/C21H17N/c1-16-11-12-22-15-20(14-21(22)13-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,1H3
4.3 InChlKey
ZXPFZBBAPRCVSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=CC(=CN2C=C1)C3=CC=C(C=C3)C4=CC=CC=C4
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
