3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
3.5022 -1.1593 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 1.1547 -0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 -2.6795 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -1.1954 1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -2.2347 2.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -4.7235 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -0.9486 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 1.4075 -2.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 3.7857 -1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.3140 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 0.7294 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 1.4146 2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 3.9671 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 5.3469 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -5.3177 -1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 -1.2022 0.9938 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8232 -2.3497 1.9579 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2014 0.0850 -0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6516 -3.7040 1.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2331 0.0459 -1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1549 -1.3953 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9257 1.3985 -1.3338 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2753 -3.7816 0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9084 2.5384 -1.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9157 2.4344 -0.2259 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1136 -5.0559 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 3.4922 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7043 -0.1491 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -0.3048 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 1.2115 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 2.3029 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3438 2.0029 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 -1.6183 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 3.0208 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 3.6207 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 4.3378 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 2.7091 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 4.6369 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 -1.8303 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5372 -2.6495 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -3.0735 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -3.8926 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 2.3967 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -4.1046 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 1.2516 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 0.0851 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5603 1.0072 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -6.3271 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 -0.2781 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 -2.2953 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 0.1981 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -3.8551 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 -0.2631 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -0.6765 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6581 1.5649 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4797 -3.7779 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 2.5107 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 2.5721 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -5.0730 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 -5.9512 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -5.1020 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1034 3.3653 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 4.5058 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -1.3699 2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -4.6169 2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6354 -0.6940 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 1.2400 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0562 3.8223 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 3.9814 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 3.5739 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 1.9446 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 5.6628 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -1.0380 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -2.5016 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 -3.2330 -3.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 -4.6487 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 3.2121 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 3.1785 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 6.1870 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 -0.7741 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 -0.2009 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 0.2420 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4210 0.7809 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3956 0.1650 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8140 1.8824 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -7.2247 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 -6.0445 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 -6.5920 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 64 1 0 0 0 0
6 19 1 0 0 0 0
6 65 1 0 0 0 0
7 20 1 0 0 0 0
7 66 1 0 0 0 0
8 22 1 0 0 0 0
8 67 1 0 0 0 0
9 24 1 0 0 0 0
9 68 1 0 0 0 0
10 27 1 0 0 0 0
10 69 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 30 2 0 0 0 0
13 35 1 0 0 0 0
13 78 1 0 0 0 0
14 36 1 0 0 0 0
14 79 1 0 0 0 0
15 44 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 35 2 0 0 0 0
32 34 2 0 0 0 0
33 39 2 0 0 0 0
33 40 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 38 2 0 0 0 0
37 43 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 44 2 0 0 0 0
41 75 1 0 0 0 0
42 44 1 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+,32-,33-/m0/s1
4.3 InChlKey
COHHGQPQHHUMDG-WVQJJEIESA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 |
| 淫羊藿 |
Epimrdii Herba |
- |
7. 相关靶点
8. 相关疾病
