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
4.9537 -0.2047 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3552 2.1936 -1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -0.3121 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2342 0.6081 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9395 -0.8355 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1164 0.2283 -2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3471 1.2226 -0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3961 3.8071 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1510 0.1193 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 0.4877 -2.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 0.5021 -3.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 -1.3990 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2503 2.5203 1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 3.2121 1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 -4.0970 -2.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 -5.3660 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7637 -0.0470 -0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2275 -0.3288 -1.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9869 1.4857 -0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6367 2.9188 -0.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7315 -0.4061 0.9234 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8359 0.2816 -1.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0728 0.4806 -0.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1350 3.1696 -0.3597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3600 0.1821 0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6031 0.8436 -0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2310 -0.0854 -3.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 4.5382 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 0.2600 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 0.0947 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 0.9289 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -0.4274 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 1.3444 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -1.0127 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 -0.8471 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 1.4530 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 1.8752 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 -2.1523 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -2.5953 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -2.7889 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 -3.6743 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 -3.8677 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -4.3105 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0724 1.0009 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 -1.4148 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 1.3707 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9298 3.0988 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6621 -1.4951 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8763 1.3774 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2935 -0.5272 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8841 3.1363 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 1.2768 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 0.2260 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -1.1688 -3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8322 0.2870 -3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 4.6810 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 5.3475 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 4.6215 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5687 -0.5940 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 -0.1615 -3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4281 1.2719 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 3.6768 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0338 -0.2439 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 -0.2072 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -1.9046 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 0.1725 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 2.1849 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -2.1053 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 -2.4555 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 3.6921 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -4.3591 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -3.5383 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 -5.5357 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 18 1 0 0 0 0
6 60 1 0 0 0 0
7 19 1 0 0 0 0
7 61 1 0 0 0 0
8 20 1 0 0 0 0
8 62 1 0 0 0 0
9 21 1 0 0 0 0
9 63 1 0 0 0 0
10 23 1 0 0 0 0
10 64 1 0 0 0 0
11 27 1 0 0 0 0
11 66 1 0 0 0 0
12 32 1 0 0 0 0
12 34 1 0 0 0 0
13 33 2 0 0 0 0
14 37 1 0 0 0 0
14 70 1 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 18 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 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
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 34 2 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 37 2 0 0 0 0
32 35 2 0 0 0 0
34 38 1 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 67 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 68 1 0 0 0 0
40 42 2 0 0 0 0
40 69 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-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1
4.3 InChlKey
MCTZMXCUYPDYNE-AHHFARBASA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)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=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)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 |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
| 虎杖 |
rhizome of Gaint Knotweed |
Rhizoma Polygoni cuspidati |
7. 相关靶点
8. 相关疾病
