3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-3.8852 1.1990 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -0.1607 -1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.3637 2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -2.8049 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 -0.6918 -0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 0.8615 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 0.3151 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8289 1.0932 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0471 -0.9595 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8085 1.4029 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 -0.6478 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -0.0137 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2273 0.1393 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -0.5645 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.0288 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 0.8432 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5132 -0.3471 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 1.4211 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 0.2436 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -1.1538 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 -1.0068 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 0.7722 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 -1.2080 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 1.3413 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 -0.6070 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 1.1293 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -1.5826 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1660 1.4362 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 -2.0106 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1795 2.9531 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 2.0454 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3511 0.5185 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 -1.6434 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -1.5009 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 2.1075 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6961 1.8989 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -0.0790 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3559 -1.5843 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5137 0.8866 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 -0.7463 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8682 0.4039 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8261 -0.4930 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 2.1043 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 1.1542 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 1.1037 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -2.2997 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -0.9485 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 1.0655 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 2.4301 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0003 -0.9697 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3186 -0.9595 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 1.5690 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 1.1246 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1838 1.0808 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 -1.4216 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -2.5001 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -2.8184 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0307 3.3418 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2819 3.4044 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2918 3.3033 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 27 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 26 2 0 0 0 0
18 43 1 0 0 0 0
19 26 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-ethylpiperazine-1-carbonyl)-1-methylspiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-9-one
4.2 InChl
InChI=1S/C24H30N2O4/c1-3-25-11-13-26(14-12-25)23(28)22-16(2)20-18(29-22)7-8-19-21(20)17(27)15-24(30-19)9-5-4-6-10-24/h7-8H,3-6,9-15H2,1-2H3
4.3 InChlKey
UGZYSOSAMWDJTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC4=C3C(=O)CC5(O4)CCCCC5)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
