3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-3.3941 -0.1155 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5602 2.0182 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 4.2078 1.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7572 1.6126 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -2.3879 -0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5349 0.8765 -2.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 -1.1020 -0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 0.9655 2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 1.8274 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 4.9502 1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -1.8172 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -5.0255 2.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -4.7274 2.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 0.8247 -2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2498 1.0657 0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 1.2464 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7870 1.6244 -1.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2055 0.6263 -2.2347 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0788 -0.8202 -1.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2856 2.3531 2.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0967 2.8156 1.7961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3758 2.6599 1.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3024 4.1297 0.8045 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6735 -1.0509 -1.1929 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9695 2.1109 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 4.5291 0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2649 6.0233 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3265 -2.7345 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 -2.1199 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 -2.4649 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 -3.7010 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 -1.7926 0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1444 -3.4492 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 -3.2062 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 -4.0649 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -3.8611 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -1.0915 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -0.3252 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 -1.2125 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 0.3202 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 -0.5668 -2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5846 0.1994 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7510 0.6501 -3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 1.3335 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 2.6385 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 0.7584 -3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 -1.5212 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 2.8933 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 2.6926 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3552 2.4160 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 4.3046 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 -0.8897 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4527 1.7778 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 3.1581 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 3.9900 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 6.3449 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 6.6153 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2860 6.2597 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 2.3546 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5775 1.8030 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9208 -0.8924 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 0.7079 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 2.0201 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7008 4.6844 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -1.3795 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -4.1760 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 -1.1927 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 -3.1761 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -3.8278 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -0.2323 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 -1.8141 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -5.1484 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 -0.7076 -3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 1.0364 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 -0.3974 -3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 1.0707 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6325 1.2160 -3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 24 1 0 0 0 0
5 28 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 22 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 30 1 0 0 0 0
11 32 1 0 0 0 0
12 35 1 0 0 0 0
12 72 1 0 0 0 0
13 36 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 40 1 0 0 0 0
15 74 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 30 2 0 0 0 0
29 65 1 0 0 0 0
30 33 1 0 0 0 0
31 35 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 37 1 0 0 0 0
32 67 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23-,24-,25-,26-,27+,28+/m0/s1
4.3 InChlKey
QUQPHWDTPGMPEX-KUKHRMCCSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)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
