3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
3.2497 -0.3391 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 0.6249 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 -1.3121 1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6139 -1.3004 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 0.7710 2.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 0.2834 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 -0.5674 -3.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 4.2976 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0880 4.0114 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8015 -2.4183 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 -0.4761 0.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4986 -1.2214 -0.6360 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6970 -0.1508 1.5035 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3462 -0.5002 -1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5766 0.4840 0.6798 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8393 -1.2863 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 1.1731 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 0.4595 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 1.0412 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 1.0757 0.2424 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9294 2.3253 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 1.9932 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 2.4631 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -0.9232 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 2.8949 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 3.0422 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 0.1420 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -1.9884 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -0.7346 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 0.1587 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 -2.9855 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 -1.5955 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5745 -0.7022 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7306 -1.5793 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 -3.1428 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 -4.0179 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 0.4376 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -2.2481 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 -1.0551 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 0.4933 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 1.4744 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -1.4235 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -2.2689 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5619 -1.5113 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -0.3939 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 1.5814 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4053 1.6813 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 1.4410 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 2.6111 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 3.0280 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 -1.0221 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -1.0697 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -0.4510 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 -1.9487 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 -0.7719 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3700 0.8359 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 4.6125 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 -2.2763 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3039 -0.6849 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -2.3355 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 -3.2150 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -4.0706 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 -3.8679 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 -5.0225 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 -3.9657 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7505 -2.9535 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 44 1 0 0 0 0
4 12 1 0 0 0 0
4 45 1 0 0 0 0
5 13 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 53 1 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 25 2 0 0 0 0
10 34 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
30 56 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20+,22+,23-,24+,26+/m0/s1
4.3 InChlKey
BMYUIXRQCPBGKG-WTYMVSKMSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
