3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.5744 0.0719 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 -3.0505 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 -2.4353 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 1.0904 -1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 0.8441 0.3473 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9009 1.8466 1.0116 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4999 3.2593 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 0.9149 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 3.4012 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 2.3006 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 -0.5175 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4133 1.6244 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -1.4847 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -1.1502 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 -2.7099 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -2.0497 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 -3.6116 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -3.2847 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -1.6776 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -0.3397 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 0.4393 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 0.0868 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 1.8091 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 0.7845 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -0.2137 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0847 1.1816 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2509 0.1835 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8353 0.8811 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 1.8059 -2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6841 1.8078 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 3.4784 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 4.0125 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 0.6663 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 0.2083 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 4.3827 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5529 3.3510 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 2.3464 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 2.4717 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 -0.8320 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -0.5567 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 0.6941 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9679 2.4360 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 1.5919 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -4.5741 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 -3.9998 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -3.9375 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 2.1514 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 1.8216 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 2.5418 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -0.7573 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 1.7256 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 -0.0504 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8748 1.1897 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 1.2229 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 2.7987 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0094 1.9634 -3.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 46 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]chromen-4-one
4.2 InChl
InChI=1S/C24H27NO4/c1-15-8-6-7-13-25(15)14-19-20(26)12-11-18-23(27)22(16(2)29-24(18)19)17-9-4-5-10-21(17)28-3/h4-5,9-12,15,26H,6-8,13-14H2,1-3H3/t15-/m1/s1
4.3 InChlKey
LEXIIBMSVNOCIL-OAHLLOKOSA-N
4.4 Canonical SMILES
C[C@@H]1CCCCN1CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC=CC=C4OC)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
