3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.8271 -1.6710 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 -1.8101 1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 -3.1575 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -1.1795 0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4857 1.3495 0.7026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -0.4095 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 1.3870 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -0.1115 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 -0.9329 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1482 0.3323 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 -1.4008 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 0.6460 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 -1.2404 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 -0.3679 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 2.1623 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 1.9240 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 -2.0112 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 1.4770 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 1.9156 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -0.1568 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 2.1456 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2029 1.1097 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 1.5353 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -0.6725 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6826 -0.4722 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 -2.4551 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 -0.8608 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 -0.0429 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 3.2151 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0585 1.7635 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3371 2.1356 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 1.8551 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 1.3659 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6889 2.9770 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 1.2059 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 1.8691 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7323 2.2868 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 2.7564 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 3.1424 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 -0.8400 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 2.2844 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 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 18 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
14 20 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide
4.2 InChl
InChI=1S/C16H19NO5/c1-8(2)7-17-13(19)6-11-9(3)10-4-5-12(18)14(20)15(10)22-16(11)21/h4-5,8,18,20H,6-7H2,1-3H3,(H,17,19)
4.3 InChlKey
GHHKUTXNMQKKDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC(=O)NCC(C)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
