3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
2.1882 -3.0545 0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 -2.4875 1.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -3.5203 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 0.2991 -0.9782 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 -1.0479 0.2360 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5795 0.6062 -0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -0.0917 -1.2239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -0.1357 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -1.4944 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 1.6394 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -0.5364 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 -1.7738 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -2.2429 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 -1.9535 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 0.1798 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 2.6841 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -1.4073 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 1.0616 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.7104 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 3.3473 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5145 2.9692 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 -0.5572 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 0.6909 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 4.3151 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 3.9369 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7099 4.6099 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5100 -3.3260 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 1.6712 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 1.9160 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -3.2409 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -2.3917 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 2.0420 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 0.7371 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.6940 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 3.1423 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 2.4834 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 -0.8688 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0503 1.3730 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 4.8417 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 4.1713 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 5.3650 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 -3.0545 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 -4.3766 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 -3.1661 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 17 2 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 30 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-amino-7-benzyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
4.2 InChl
InChI=1S/C20H16N4O3/c1-27-20(26)14-11-15-18(22-16-9-5-6-10-23(16)19(15)25)24(17(14)21)12-13-7-3-2-4-8-13/h2-11,21H,12H2,1H3/p+1
4.3 InChlKey
XKBLEIIGAXJZDP-UHFFFAOYSA-O
4.4 Canonical SMILES
COC(=O)C1=C([N+](=C2C(=C1)C(=O)N3C=CC=CC3=N2)CC4=CC=CC=C4)N
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
