3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
1.1891 -2.0008 0.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 1.1818 0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -3.5565 0.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1537 -2.0458 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -1.2336 -0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 1.0075 1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -0.0542 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 -0.5440 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -0.8000 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 -1.7179 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 -0.4086 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 -2.3622 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 1.1267 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 0.7675 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -2.5055 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.3293 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 1.5343 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 -1.2421 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 -1.8708 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -0.6896 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7451 1.3265 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 0.7545 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0932 1.0045 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5996 1.7370 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2864 -0.3850 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0847 1.9084 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 3.0645 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4957 2.3095 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8469 3.3647 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -3.4554 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 -2.1616 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 1.7603 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -0.0509 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 1.3271 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 0.4272 -3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 2.4603 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 -1.8012 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 -0.6224 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3552 -1.9523 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -1.1275 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2724 -0.8150 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6008 -1.2749 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 0.6512 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 2.3555 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0353 1.4929 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0037 -1.1272 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3289 -0.5767 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6749 -0.5409 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9448 2.9089 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0593 1.6693 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 3.8638 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 2.4901 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 4.3922 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 22 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]-N-(pyridin-2-ylmethyl)acetamide
4.2 InChl
InChI=1S/C23H24N2O4/c1-14(2)13-28-20-9-8-18-15(3)19(23(27)29-22(18)16(20)4)11-21(26)25-12-17-7-5-6-10-24-17/h5-10H,1,11-13H2,2-4H3,(H,25,26)
4.3 InChlKey
BCHQUHZELCNBAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=C)C)CC(=O)NCC3=CC=CC=N3
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
