3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-3.9624 -1.0395 -0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 -2.8623 0.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 -0.0270 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 -0.8139 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 2.5461 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 0.1559 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 0.5444 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -1.0828 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 1.1850 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 0.1714 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 1.1955 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -1.6556 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1099 0.3715 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 -1.0443 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -2.2938 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -1.0334 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 1.4497 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 2.5856 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -2.2465 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 3.1931 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 0.9186 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 -1.8699 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 2.0495 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5025 0.0896 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 -1.2963 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 3.3191 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 -1.6164 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 1.4902 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0946 -0.9393 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0209 -1.4442 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0626 -3.2503 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 2.1820 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 1.2800 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 3.1950 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 -3.1835 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 4.2754 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5473 1.9941 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -2.9503 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4917 0.5279 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2202 -1.9302 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 4.1017 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 3.1510 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 3.6919 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 -2.6765 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 -1.5056 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 0.5856 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2098 1.9488 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 -1.2978 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9624 -0.8891 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2296 -2.5041 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 29 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 11 2 0 0 0 0
5 20 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
9 18 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 22 2 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-methylprop-2-enyl)-5-(2-oxopropoxy)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
4.2 InChl
InChI=1S/C25H20N2O3/c1-14(2)12-19-21(30-13-15(3)28)9-8-20-22(19)18-10-11-26-23-16-6-4-5-7-17(16)25(29)27(20)24(18)23/h4-11H,1,12-13H2,2-3H3
4.3 InChlKey
GXPVKFCMXXOAAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)CC1=C(C=CC2=C1C3=C4N2C(=O)C5=CC=CC=C5C4=NC=C3)OCC(=O)C
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
