3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
4.3944 3.2100 0.1638 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -2.0856 0.7204 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1600 1.0399 0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 0.0714 0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7458 -0.6307 0.9825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8314 -1.0277 -0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9267 -2.2148 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -0.2045 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 1.2953 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -0.5989 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 -2.9457 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 -0.9963 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 -2.4215 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 1.6328 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 0.7995 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 -0.1975 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 1.0756 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -0.4270 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3695 2.1296 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 0.6191 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 1.8770 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 0.3730 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -0.4484 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 -1.2218 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 -2.1293 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 -3.1603 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 1.1066 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 2.1390 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 -0.6196 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 -1.2961 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -3.0469 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 -3.9601 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 -3.0283 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 -2.5104 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1641 1.1146 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 1.8218 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -1.4023 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1218 3.1093 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9284 0.4468 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 2.6753 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
4.2 InChl
InChI=1S/C18H19ClN2/c19-12-6-5-11-10-21-8-7-14-13-3-1-2-4-16(13)20-17(14)18(21)15(11)9-12/h1-4,6,11,15,18,20H,5,7-10H2
4.3 InChlKey
BWKWEYCCHXBCAS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2CC3CC=C(CC3C2C4=C1C5=CC=CC=C5N4)Cl
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
