3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
0.3732 0.9797 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 -5.3439 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 -1.0934 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 3.4209 1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 4.5287 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 1.0410 1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 1.2398 -1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -2.2765 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2658 -3.7636 -0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8932 -1.3069 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 -1.7498 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -0.0367 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -3.9694 -1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 1.0909 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 -4.4419 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 1.9100 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2709 2.2650 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 0.0013 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 3.3460 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 -2.5935 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 3.4741 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 2.3047 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 1.1677 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 1.7267 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -3.1715 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 1.3013 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 1.9885 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -4.0047 2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -3.0068 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 1.1376 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 1.8247 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 1.3992 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 0.6107 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -2.2661 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -4.3356 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 -1.8096 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 -1.0676 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 -1.6211 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -0.7680 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -3.4770 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 -3.5464 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -4.0048 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -4.3400 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -5.5129 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 1.6697 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 4.0438 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 3.6389 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 -2.7343 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4732 1.1995 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -5.3938 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 2.3080 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 -0.8808 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 -3.5379 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -4.1190 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -5.0054 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -3.8570 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 -2.9731 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 -2.0815 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 4.1222 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 0.8094 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 2.0272 -3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 0.4484 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 -0.3497 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 1.3832 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3431 0.9407 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 50 1 0 0 0 0
3 18 1 0 0 0 0
3 52 1 0 0 0 0
4 22 1 0 0 0 0
4 59 1 0 0 0 0
5 21 2 0 0 0 0
6 26 1 0 0 0 0
6 33 1 0 0 0 0
7 32 1 0 0 0 0
7 65 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 2 0 0 0 0
20 48 1 0 0 0 0
22 23 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[2-(1-hydroxypropan-2-yl)-5-methylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H32O7/c1-14(2)5-6-16(15(3)13-27)9-19-20(29)11-21(30)25-22(31)12-24(33-26(19)25)18-8-7-17(28)10-23(18)32-4/h5,7-8,10-11,15-16,24,27-30H,6,9,12-13H2,1-4H3/t15?,16?,24-/m0/s1
4.3 InChlKey
YWIUATOYHNLUNP-WLNDFMDLSA-N
4.4 Canonical SMILES
CC(CO)C(CC=C(C)C)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC
4.5 lsomeric SMILES
CC(CO)C(CC=C(C)C)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC
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
