3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.5978 -0.2170 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 -3.7630 0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -2.8033 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 2.1403 1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 0.2625 -2.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 2.3327 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 0.1963 -0.0822 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.9733 2.4602 -0.6255 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1534 1.1885 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9549 2.1160 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 1.0260 -2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 -0.1885 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 -0.9824 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0733 3.4750 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 -1.9838 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -1.5580 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 -3.3318 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 -2.4891 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 -4.2654 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -3.8473 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5615 -2.0193 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -0.5500 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 0.2335 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1485 -0.0339 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 1.6910 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 0.3535 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 0.0690 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 0.8446 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2076 0.5600 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 0.9478 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 3.5512 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 0.6836 -3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 3.9011 2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 2.9184 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 0.7645 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 1.4672 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 3.0077 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9466 1.7701 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 1.4261 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 0.7222 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 -0.9035 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -0.6659 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 -0.6877 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 -1.4271 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0641 3.0733 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 4.3904 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 3.7485 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -5.3236 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 -4.5891 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -4.7294 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 -0.2289 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 1.1654 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 0.6405 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 1.3302 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8055 3.8369 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 4.0840 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 0.0597 -3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8706 1.7513 -3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 0.5426 -4.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 4.9751 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2482 3.6029 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 3.3626 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 26 1 0 0 0 0
5 32 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 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
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-hydroxy-3-(2-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-4-oxochromene-2-carboxylate
4.2 InChl
InChI=1S/C26H29NO6/c1-4-32-26(30)25-22(17-9-5-6-10-21(17)31-3)23(29)18-11-12-20(28)19(24(18)33-25)15-27-13-7-8-16(2)14-27/h5-6,9-12,16,28H,4,7-8,13-15H2,1-3H3/t16-/m1/s1
4.3 InChlKey
NLCQKVNXTOXWTL-MRXNPFEDSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCC[C@H](C3)C)C4=CC=CC=C4OC
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
