3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.9439 -3.0339 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7333 -2.4201 -1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 -3.3158 0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -0.4937 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 2.4919 -1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2680 0.7357 0.8456 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 -0.9302 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -0.4078 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -0.7464 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -1.2058 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -2.2304 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -0.1810 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 -2.0454 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -0.3132 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 -2.8321 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 -0.8186 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1516 -2.5902 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 1.0239 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 -1.3637 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 0.9343 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 -0.1882 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 1.4622 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5770 2.7734 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5925 0.9668 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 2.1166 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6551 3.7355 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2031 2.1814 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 3.3312 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 3.3635 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 0.8325 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 -0.1359 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -1.6819 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -3.8444 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 1.6972 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 1.3876 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 1.1392 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -1.5167 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0746 1.6498 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4689 0.8227 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 0.9213 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 3.2466 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9659 0.0574 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 2.1116 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3497 3.9899 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 4.6610 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2231 3.3042 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0382 2.2070 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 4.2517 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 4.3092 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3076 3.3348 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-2-hydroxypropyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
4.2 InChl
InChI=1S/C23H21NO5/c1-13(25)11-24-22(26)9-17-14(2)16-8-18-19(15-6-4-3-5-7-15)12-28-20(18)10-21(16)29-23(17)27/h3-8,10,12-13,25H,9,11H2,1-2H3,(H,24,26)/t13-/m1/s1
4.3 InChlKey
SVLORTWFFFCFAX-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=CC=C4)CC(=O)NC[C@@H](C)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
