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
-0.7129 0.0350 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 -4.1473 0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 -4.1236 -1.3731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -1.8486 1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 2.5889 -1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 6.2721 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -1.0929 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4182 -1.2950 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 -2.0294 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 0.7068 0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8353 -1.3292 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -2.0276 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 0.2053 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 -0.9274 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 -1.2786 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 0.0563 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -3.4199 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 2.1963 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 -3.4198 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -4.1127 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -0.8350 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 1.4475 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 3.0637 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 2.7002 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -0.1683 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 0.1291 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 4.4332 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 4.0696 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 4.9361 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 1.3478 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0833 0.0403 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 -4.3879 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 2.2148 -3.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -2.0234 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 -1.8618 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1147 -0.3460 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5334 0.4755 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 0.7052 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 0.3579 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -1.8082 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -0.0740 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 -5.1967 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1344 -1.6745 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 2.1774 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 1.5172 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 1.7671 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 2.0424 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 0.6389 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2176 -1.1647 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 -5.0715 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 5.1042 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 4.4550 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0641 1.3898 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3315 1.3783 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 2.2523 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0439 0.9118 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0678 0.0105 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9908 -0.8543 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 -4.8103 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 -3.4624 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -5.1105 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7184 1.7567 -3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 1.4889 -2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 3.0998 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 6.7204 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 33 1 0 0 0 0
6 29 1 0 0 0 0
6 65 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 21 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 22 1 0 0 0 0
16 25 2 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 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)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
4.3 InChlKey
KTAQQSUPNZAWEY-OSPHWJPCSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
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
