3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 0 0 0 0 0 0999 V2000
-5.2482 -0.9503 0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 1.7356 -1.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 1.8061 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 0.2476 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -0.7377 -0.7053 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5280 -0.5761 -1.4454 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 0.2313 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 1.5225 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8611 1.5579 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 2.3737 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -0.9004 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 -2.2019 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0732 -0.9738 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -2.2574 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 1.6949 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 2.1052 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 0.5275 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 3.7742 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 -3.4091 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 -3.4775 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 3.4955 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 4.3197 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 0.6245 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -4.6290 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2235 -4.6624 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 -0.6439 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 -0.6196 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2923 0.5973 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 -1.8145 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 0.6191 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0452 -1.7926 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -0.5758 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 2.9896 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 2.6845 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 1.4796 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 4.4313 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -3.4195 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -3.5233 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 3.9375 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 5.3981 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3310 -5.5581 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 -5.6166 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -1.4512 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 0.1852 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 -1.5690 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 1.4959 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 -2.7688 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3380 -2.7228 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1667 -0.5652 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6199 3.8388 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0801 3.1214 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5307 3.0169 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 23 2 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 17 2 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3-methoxyphenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxamide
4.2 InChl
InChI=1S/C27H19N3O3/c1-33-17-8-6-7-16(13-17)15-28-26(31)22-14-21-18-9-4-5-12-23(18)30-25(21)24(29-22)19-10-2-3-11-20(19)27(30)32/h2-14H,15H2,1H3,(H,28,31)
4.3 InChlKey
DCMCTYZPTBYHJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)CNC(=O)C2=NC3=C4C(=C2)C5=CC=CC=C5N4C(=O)C6=CC=CC=C63
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
