3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
2.4317 1.4543 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 2.6969 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 -1.2900 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 2.0219 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 4.9530 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 2.6141 -0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 -0.9106 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 0.6076 -1.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 3.9227 -0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4588 -3.2773 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -0.9931 0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -4.7518 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 -4.7082 -1.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 2.6339 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2159 1.3186 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 0.8700 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0291 3.2797 -0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4151 3.5734 -0.7745 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8195 1.2359 -0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2001 2.7604 0.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0398 0.4058 -0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3991 -0.6441 0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6886 -1.0827 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0543 3.1494 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 4.3120 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 -1.9194 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 -1.5662 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0058 -0.9636 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 -2.8377 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 -1.6357 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 -3.5123 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -2.9056 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -3.5922 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 -1.6340 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -2.8579 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -0.8570 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6601 0.5392 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9169 -1.5148 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 1.2732 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0960 -0.7809 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0573 0.6130 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 1.2393 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 3.2793 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 1.1191 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 3.2804 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 0.7520 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -1.0129 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -1.4613 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0778 4.1112 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 2.4312 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 5.3104 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0953 4.3578 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 -1.6282 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7313 -1.8349 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 1.8225 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 5.1981 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 2.8120 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7578 0.2978 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 4.5896 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 -3.3390 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 0.0232 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 -3.3129 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 -3.3515 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3506 -5.1202 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7221 1.0736 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9868 -2.5980 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0377 -1.3074 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 2.9761 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9562 0.6962 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 19 1 0 0 0 0
6 57 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 21 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
4.2 InChl
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26+/m1/s1
4.3 InChlKey
YSXNEFJASLJGTK-PCOFZURQSA-N
4.4 Canonical SMILES
C1[C@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)(CO)O
4.5 lsomeric SMILES
-
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
