3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
2.7248 1.2072 1.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1056 -2.5616 1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0801 -0.0950 -1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 3.2009 1.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 3.1157 -1.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 -0.5377 -0.7976 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7823 2.1034 -1.1831 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 -2.6026 -1.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 0.0964 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 0.4343 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4384 0.0392 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -1.2077 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9944 -0.4992 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 -0.8830 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 -1.4395 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 1.0215 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7557 -0.2308 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -0.3225 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 2.1754 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 -0.3370 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6991 -0.3738 -3.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 2.0743 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 0.8201 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 3.1325 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 -0.7842 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7186 0.3859 -2.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 -1.1567 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 1.6614 -2.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 2.7970 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 -2.3003 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 -1.6920 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 -0.6290 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -2.9453 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 -1.2636 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 -2.4038 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 1.4672 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0808 0.4238 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -0.2684 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 1.0550 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -2.0755 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -1.1593 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0029 -0.1692 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8833 -1.5237 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 -1.9274 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -0.8274 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0548 3.1557 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -1.3057 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6378 -0.1805 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3425 -1.3653 -3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9795 0.3954 -3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 0.6862 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 2.4750 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 4.1379 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 0.1329 -3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 0.5680 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3610 2.4750 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 1.5154 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 -1.7723 -3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.0009 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -3.3835 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 0.2538 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -3.8321 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 -0.8618 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5544 -2.8804 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 29 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 59 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 32 2 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
30 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 35 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxy-N-[2-(1H-indol-3-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C27H29N3O5/c1-18(31)30-12-9-27(10-13-30)15-24(32)22-7-6-20(14-25(22)35-27)34-17-26(33)28-11-8-19-16-29-23-5-3-2-4-21(19)23/h2-7,14,16,29H,8-13,15,17H2,1H3,(H,28,33)
4.3 InChlKey
CAOYONRDBSKKIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCC2(CC1)CC(=O)C3=C(O2)C=C(C=C3)OCC(=O)NCCC4=CNC5=CC=CC=C54
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
