3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 0 0 0 0 0 0999 V2000
-5.8778 -0.0634 1.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 2.4294 1.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 0.4458 -2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 0.4986 2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6487 -2.2261 -0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7137 0.5792 0.7732 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0163 1.2072 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3026 -1.0488 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 1.5856 -0.8432 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9150 1.6383 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4432 1.2954 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7998 0.4413 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0513 -0.0375 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4672 -0.7304 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9902 -1.0073 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7043 -0.3683 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3279 -1.6216 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3469 -2.5320 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 -1.9747 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 -3.7784 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 -3.2278 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6336 -4.1308 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 2.1255 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 2.7310 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9608 -0.7056 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2499 -1.1935 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7526 -1.2693 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2711 -0.0270 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0586 -0.5620 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7340 -0.2214 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5338 -0.5024 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8577 2.4281 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2016 -0.1627 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 0.3239 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7572 0.1678 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3807 -2.6682 2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 0.5006 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3635 1.2764 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 3.2992 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 0.3238 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 1.8673 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 0.9959 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 3.0189 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 0.8800 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0724 1.9332 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1934 2.4973 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8462 2.1018 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2432 1.2776 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6498 0.1492 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8561 0.7098 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9871 -1.6280 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8371 -0.5155 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9469 1.1758 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -1.3039 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7411 -4.5038 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5885 -3.4987 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 -5.1113 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2409 0.9686 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 2.3792 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 3.8146 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1123 -1.7842 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8438 -1.7661 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8457 -1.1781 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3898 -0.5047 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3239 -0.6930 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1833 -0.5958 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9057 -0.0132 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2380 0.6897 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9641 0.8185 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5012 0.0538 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8228 -3.4226 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3006 -2.8380 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7583 -2.8476 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 0.5891 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 4.1989 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 0.0961 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 3.7039 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 0.5460 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 0.6459 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 40 1 0 0 0 0
2 23 2 0 0 0 0
3 34 1 0 0 0 0
3 79 1 0 0 0 0
4 40 2 0 0 0 0
5 15 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 53 1 0 0 0 0
7 23 1 0 0 0 0
7 58 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 41 1 0 0 0 0
9 44 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 13 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
21 22 2 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
24 32 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
26 35 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 36 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
31 33 2 0 0 0 0
31 66 1 0 0 0 0
32 38 2 0 0 0 0
32 39 1 0 0 0 0
33 67 1 0 0 0 0
34 37 2 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
37 40 1 0 0 0 0
37 44 1 0 0 0 0
38 42 1 0 0 0 0
38 74 1 0 0 0 0
39 43 2 0 0 0 0
39 75 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[7-(diethylamino)-4-hydroxy-2-oxochromen-3-yl]methylideneamino]phenyl]-N'-(1,2,3,4-tetrahydroacridin-9-yl)acetohydrazide
4.2 InChl
InChI=1S/C35H35N5O4/c1-3-40(4-2)24-17-18-27-31(20-24)44-35(43)28(34(27)42)21-36-23-15-13-22(14-16-23)19-32(41)38-39-33-25-9-5-7-11-29(25)37-30-12-8-6-10-26(30)33/h5,7,9,11,13-18,20-21,42H,3-4,6,8,10,12,19H2,1-2H3,(H,37,39)(H,38,41)
4.3 InChlKey
RSKDYQUBLFFWPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C=NC3=CC=C(C=C3)CC(=O)NNC4=C5CCCCC5=NC6=CC=CC=C64)O
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
