3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
-5.3257 -2.1045 -0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 2.5591 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8357 -0.3002 1.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 -0.8687 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 4.7504 -0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -2.1763 -1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 -1.7055 1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0654 0.2952 -0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3028 -2.7352 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7595 -3.1208 -0.3196 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 1.7024 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 2.6191 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 2.7005 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7162 -1.7570 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9155 -0.5875 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1283 0.6403 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 0.2546 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 -1.0729 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 -0.6022 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2952 -1.4742 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4083 -3.0029 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7180 1.2178 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 0.8916 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 -1.4228 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 -0.4490 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4616 -2.0108 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 1.9521 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 3.2137 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.7564 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 3.5865 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -1.8324 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -2.7576 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 1.4901 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 1.8376 1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -3.6366 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -2.1934 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 1.3048 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.6525 2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 1.3861 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6243 1.9174 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 2.2103 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 3.4198 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 2.3419 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9567 3.5583 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5307 -0.0390 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9766 -0.3327 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5558 -0.8852 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 1.3530 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 1.1319 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3614 -1.2304 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7775 -0.6496 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1713 -2.3459 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9816 -3.2740 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4849 -2.8466 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2566 -3.8699 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9106 -2.4601 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5010 -2.0062 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3501 -2.5138 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 4.0357 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 -3.2457 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 -1.4229 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -2.7580 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 1.4200 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 2.0429 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -4.6454 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2226 -3.6790 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -3.4478 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 1.0900 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 1.7159 3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 1.2477 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 30 2 0 0 0 0
6 32 2 0 0 0 0
7 36 2 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 45 1 0 0 0 0
9 26 1 0 0 0 0
9 32 1 0 0 0 0
9 60 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 67 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
19 26 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
31 36 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
33 37 1 0 0 0 0
33 63 1 0 0 0 0
34 38 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
37 39 2 0 0 0 0
37 68 1 0 0 0 0
38 39 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclopropyl-2-[[2-[[2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetyl]amino]acetamide
4.2 InChl
InChI=1S/C29H31N3O7/c1-29(2)11-10-19-21(39-29)13-22(27-20(12-26(36)38-28(19)27)17-6-4-3-5-7-17)37-16-25(35)31-14-23(33)30-15-24(34)32-18-8-9-18/h3-7,12-13,18H,8-11,14-16H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)
4.3 InChlKey
CWOYAXKUHHOVDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C3C(=C(C=C2O1)OCC(=O)NCC(=O)NCC(=O)NC4CC4)C(=CC(=O)O3)C5=CC=CC=C5)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
