3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-1.2608 -0.2286 2.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0322 1.5537 2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 -3.7071 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 -3.4797 0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6682 0.6365 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 3.1144 -1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6159 0.5878 -1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 2.9341 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -1.5471 -0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2816 -1.3891 0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1984 -0.7593 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 -0.5907 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 -1.3145 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8410 -1.2211 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 -0.1670 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 0.1292 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -0.3620 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -0.2268 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 0.2468 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 -0.0030 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1873 0.7259 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -3.0117 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 0.5861 2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.9288 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 -0.3208 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 0.5842 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 0.1268 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 0.7410 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 1.9906 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3966 0.4735 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2599 0.6970 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7004 1.8966 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 2.9460 2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -5.1210 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2109 -0.5786 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 3.1288 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -1.2283 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -2.2798 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -1.1798 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 -2.2464 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -1.3721 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2839 -2.2059 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 0.5667 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 -0.9132 -3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 1.0673 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 0.9789 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 -1.2413 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9919 0.7130 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3829 -0.0493 -3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1278 0.9500 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7581 3.4564 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 3.1318 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 3.3509 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -5.5545 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 -5.3380 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 -5.5586 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5249 0.3968 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 3.6452 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9381 -1.4378 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9485 -0.7249 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3013 -0.4882 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 3.0716 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 4.0956 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 2.3589 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 22 1 0 0 0 0
3 34 1 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 35 1 0 0 0 0
6 29 1 0 0 0 0
6 36 1 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 32 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 2 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 31 2 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
29 32 2 0 0 0 0
30 31 1 0 0 0 0
31 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R,4S)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
4.2 InChl
InChI=1S/C28H28O8/c1-32-20-12-21-25(18-7-5-14-9-16(29)6-8-17(14)24(18)20)26(28(31)35-4)19(13-36-21)15-10-22(33-2)27(30)23(11-15)34-3/h6,8-12,19,26,29-30H,5,7,13H2,1-4H3/t19-,26-/m0/s1
4.3 InChlKey
SIGBUVLRAYETSQ-SIBVEZHUSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2COC3=CC(=C4C(=C3[C@H]2C(=O)OC)CCC5=C4C=CC(=C5)O)OC
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
