3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
4.2668 1.1237 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 0.5797 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 -2.3518 -0.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 1.1286 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1213 -3.7593 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9119 -1.2684 1.1204 N 0 0 2 0 0 0 0 0 0 0 0 0
5.9556 -0.0548 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -1.1271 -0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -1.8137 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 -0.9918 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6792 0.1959 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 0.5801 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5729 -1.3336 2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -3.1305 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 -0.0291 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1490 1.9001 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3779 -0.1080 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0633 -0.2954 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -0.0578 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 -1.0627 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 -0.5229 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 0.3756 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 0.6704 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 1.2279 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 -0.8772 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 1.4287 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3374 2.5253 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5663 0.5173 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5218 -1.5355 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5460 1.8341 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6620 -2.6407 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7605 1.4310 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3039 0.8258 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7124 2.3541 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2559 1.7488 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9601 2.5130 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 -0.7352 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8445 -2.3689 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9021 -0.9694 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -3.9043 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 -3.4519 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 -3.0821 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 -2.0576 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 2.4812 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4331 -1.1458 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 -1.1818 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 -1.0874 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 2.0709 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 -1.7149 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2529 2.4097 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3229 3.5525 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5067 -0.0232 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5692 -1.7920 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4711 2.3207 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5781 1.3197 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7624 0.2386 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2605 2.9494 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4487 1.8730 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7013 3.2318 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 19 2 0 0 0 0
5 31 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
16 27 1 0 0 0 0
16 44 1 0 0 0 0
17 28 2 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 29 2 0 0 0 0
19 21 1 0 0 0 0
20 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 32 2 0 0 0 0
23 33 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C28H23N3O5/c1-18-27(28(34)31(30(18)2)20-11-7-4-8-12-20)29-25(32)17-35-21-13-14-22-23(19-9-5-3-6-10-19)16-26(33)36-24(22)15-21/h3-16H,17H2,1-2H3,(H,29,32)
4.3 InChlKey
DASKZVKNSQYKSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)COC3=CC4=C(C=C3)C(=CC(=O)O4)C5=CC=CC=C5
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
