3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
0.7299 1.4897 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5455 -2.3251 -0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 1.1982 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3385 2.0413 -0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4659 1.2964 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 -1.0397 -1.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 2.2702 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 -1.2415 0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 -1.3168 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -0.7327 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -0.4844 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 -1.4749 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 0.8918 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 -0.9964 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 -1.0166 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 0.7445 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -2.7997 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -1.2338 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 0.4577 -0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0326 1.7505 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -0.1512 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 1.2221 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 1.0791 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 -3.0658 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1298 3.4373 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -1.1070 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 -2.5516 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 -1.6049 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -1.4049 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2214 0.5604 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -3.3360 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -3.0157 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 -3.2535 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 2.8078 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 -1.4099 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -0.5658 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 1.3438 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4137 0.4048 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 0.8039 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 -4.1217 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -2.7292 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 -2.9639 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 2.6411 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0874 3.9378 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 3.6488 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4148 3.8504 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-2,3-dihydroxypropyl]-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
4.2 InChl
InChI=1S/C17H21NO7/c1-9-12(6-15(21)18-7-10(20)8-19)17(22)25-14-5-11(23-2)4-13(24-3)16(9)14/h4-5,10,19-20H,6-8H2,1-3H3,(H,18,21)/t10-/m0/s1
4.3 InChlKey
ZMXIKTRJKQUAOR-JTQLQIEISA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C(=CC(=C2)OC)OC)CC(=O)NC[C@@H](CO)O
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
