3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-2.5846 1.1382 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6524 -1.2681 0.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 2.3864 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9161 -0.1568 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 0.5430 -0.6776 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -3.1745 -0.7069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -1.7686 -1.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 -0.8211 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 0.1232 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -1.1521 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -2.1080 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 0.2900 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 -2.2536 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -0.7225 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4325 2.3986 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5012 -2.0187 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 3.0479 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9061 -1.4340 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 2.2304 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1585 0.9257 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 0.9286 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 -2.9471 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 0.1632 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 2.0775 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7547 0.5469 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 2.4612 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2391 1.6959 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 -0.2366 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3480 -0.8950 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 1.2791 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 -3.2467 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 2.2786 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 3.0097 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 -3.0629 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -1.9586 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 2.9729 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 4.1020 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 -2.0747 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2357 -1.3632 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5330 2.1935 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3190 3.0937 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 0.8641 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1875 0.8536 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 1.2773 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 -3.8106 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0534 -0.7267 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 2.6827 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 3.3557 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2727 2.0081 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9933 -1.4790 2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 11 1 0 0 0 0
6 22 2 0 0 0 0
7 14 2 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 3 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
4.2 InChl
InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
4.3 InChlKey
QQLKULDARVNMAL-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4
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
