3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.4092 1.3626 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 1.2416 1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 -0.6736 -0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7512 3.4983 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 4.7676 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 0.6712 0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 -0.3362 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 4.3569 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7460 4.8093 0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1315 1.6637 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 2.4233 -1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 3.7007 1.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2642 1.8182 2.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 -2.2728 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 -2.0430 -1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -4.8458 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 -5.6489 1.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5196 2.8057 0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4039 3.5117 -0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1297 2.6598 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6942 1.3642 -0.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3518 0.6354 -0.3984 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6191 3.3670 -0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4187 3.6339 0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2042 1.9756 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4412 2.4659 0.6842 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1102 0.9076 0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0306 3.2736 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 2.5954 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 -1.6389 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 -1.4657 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 -1.4892 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -2.7718 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 -2.4753 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -1.7635 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -3.6062 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2346 -2.9177 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 -2.3220 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 -3.7599 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 -3.2327 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 -4.6309 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 -3.7740 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -3.4761 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 -4.3650 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 2.8430 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 3.7156 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 2.5385 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 1.3354 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 0.5389 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 3.4976 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 3.8242 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7648 1.9535 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 2.3723 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 0.8231 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 3.3537 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 4.2629 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9398 3.4947 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 4.5955 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 0.6759 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8922 4.2531 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 5.0361 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 1.6730 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 2.8350 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 -0.6234 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 -2.8824 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 -1.1128 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 3.8039 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 -4.6756 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -4.1514 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -5.1032 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5597 -2.7450 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -5.4599 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 19 1 0 0 0 0
5 58 1 0 0 0 0
6 21 1 0 0 0 0
6 59 1 0 0 0 0
7 27 1 0 0 0 0
7 31 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 24 1 0 0 0 0
9 61 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 28 1 0 0 0 0
11 63 1 0 0 0 0
12 29 1 0 0 0 0
12 67 1 0 0 0 0
13 29 2 0 0 0 0
14 34 1 0 0 0 0
14 40 1 0 0 0 0
15 38 1 0 0 0 0
15 71 1 0 0 0 0
16 39 1 0 0 0 0
16 72 1 0 0 0 0
17 41 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 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 27 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 35 1 0 0 0 0
31 38 2 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 39 1 0 0 0 0
33 65 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 39 2 0 0 0 0
36 41 1 0 0 0 0
37 40 1 0 0 0 0
37 42 1 0 0 0 0
38 43 1 0 0 0 0
40 44 2 0 0 0 0
41 44 1 0 0 0 0
42 43 2 0 0 0 0
42 68 1 0 0 0 0
43 69 1 0 0 0 0
44 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
4.3 InChlKey
XSWBHFPDOTXBBV-VQFZQRBBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)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
