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
0.3453 -0.0433 0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7975 3.0833 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 2.4680 -0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 -1.1231 -1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -0.7975 0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 -0.9377 -0.9705 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4293 -1.8501 1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4355 -2.3428 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -3.2464 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -3.4518 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.5549 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -0.5550 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 -1.7879 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 1.5090 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 1.1768 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 2.7371 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 2.0704 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 3.6312 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 3.3014 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 1.7001 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 0.3589 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -0.3861 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 -0.1501 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 -0.8694 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 0.0932 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 -1.3416 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -0.3789 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 -1.0962 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -2.3264 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -0.2727 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -1.7359 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -2.4420 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 -2.4754 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -4.0274 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9159 -3.3759 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -4.4242 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -3.4698 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 0.8598 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 0.5968 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 -0.5970 -2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 0.4666 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 -1.2291 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 -0.8094 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 -2.5238 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 -2.0147 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 4.5907 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5160 4.0116 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -1.3770 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 3.9665 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 0.6515 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 -1.9008 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 -0.1877 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0281 -1.4635 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8526 -3.1173 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 -2.1310 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -2.6710 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 49 1 0 0 0 0
3 20 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 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 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 13 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 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
8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C24H27NO4/c1-15-7-6-8-16(2)25(15)13-19-21(26)12-11-18-23(27)20(14-29-24(18)19)17-9-4-5-10-22(17)28-3/h4-5,9-12,14-16,26H,6-8,13H2,1-3H3/t15-,16+
4.3 InChlKey
HITBXRASXIBMQP-IYBDPMFKSA-N
4.4 Canonical SMILES
C[C@@H]1CCC[C@@H](N1CC2=C(C=CC3=C2OC=C(C3=O)C4=CC=CC=C4OC)O)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
