3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-1.1777 -1.9820 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 -0.5077 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 -1.3340 2.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 2.4076 1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 -2.4749 2.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 0.8761 2.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 -4.4177 0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9153 -0.4753 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 0.7588 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -1.5360 0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 3.1085 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 -3.5626 -2.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -2.0616 -2.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 4.2794 -0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3976 -0.8490 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0006 1.2800 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -1.6498 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9755 0.7766 -0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2554 -1.5040 1.6954 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6034 1.0607 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1228 -2.7482 1.9058 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1232 0.8797 1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8452 -3.1466 0.6190 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5064 -0.4455 0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8641 -3.2258 -0.5521 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7898 -0.6126 -0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3698 -0.3714 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.7941 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 -0.3791 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 0.8131 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 1.9801 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 1.9838 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 -3.5146 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 -1.9751 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 3.2178 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 1.9222 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8593 3.1076 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 1.7501 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 0.5193 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 2.8180 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 0.3575 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0707 2.6563 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 1.4261 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -2.4697 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 1.5198 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 -0.6397 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 0.4114 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 -3.5762 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6067 1.7174 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 -2.4249 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 -1.2756 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 -4.0174 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 0.1618 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -2.7254 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1033 -4.4733 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 -2.7835 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 -2.1319 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 -1.2911 3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 2.9946 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 -3.2772 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 1.7113 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 -5.0685 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3427 -0.3430 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -1.3527 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 3.8635 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 4.0094 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -2.7068 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7118 -1.3648 -3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 -0.3171 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 3.7853 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6919 3.4908 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 -1.4682 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2262 0.3674 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 58 1 0 0 0 0
4 20 1 0 0 0 0
4 59 1 0 0 0 0
5 21 1 0 0 0 0
5 60 1 0 0 0 0
6 22 1 0 0 0 0
6 61 1 0 0 0 0
7 23 1 0 0 0 0
7 62 1 0 0 0 0
8 24 1 0 0 0 0
8 63 1 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
10 29 1 0 0 0 0
10 64 1 0 0 0 0
11 31 1 0 0 0 0
11 65 1 0 0 0 0
12 33 1 0 0 0 0
12 67 1 0 0 0 0
13 34 1 0 0 0 0
13 68 1 0 0 0 0
14 35 2 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 33 1 0 0 0 0
25 52 1 0 0 0 0
26 34 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 35 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 66 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
4.3 InChlKey
ZLPSOQFIIQIIAX-VQVVXJKKSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 骨碎补 |
rhizome of Heartleaf Dryria |
Rhizoma Dryriae |
7. 相关靶点
8. 相关疾病
