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
3.4573 0.3201 -0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 -1.8985 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -4.1752 1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 -2.2527 -2.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 2.6362 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7677 0.1586 -2.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9667 2.4882 -2.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -3.3181 3.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 -2.2314 2.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 -3.7945 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 1.5759 -0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 4.4564 3.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 3.7518 3.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6386 -0.9678 -2.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 -2.0684 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 -0.9465 -0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0992 -1.0191 -1.3676 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3690 0.1407 -2.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9603 1.4773 -1.7067 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5933 -2.4389 2.5306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7940 -2.8839 1.6976 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6939 -2.4941 1.7062 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8647 -3.8642 1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5553 1.4063 -1.1086 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4189 -2.0253 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -4.2420 0.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3420 -5.6635 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 2.7652 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 2.1067 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 2.2482 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 3.5564 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 2.1618 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4038 3.0234 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 2.2593 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 3.6852 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 3.0956 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 1.3226 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -0.0030 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 1.8754 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 -0.7758 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 1.1024 -2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 -0.2231 -1.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4212 -0.3278 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -1.0714 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -0.9973 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 -0.0187 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 1.7856 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -1.4234 2.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 -2.9966 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 -1.7129 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -4.6163 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 1.2820 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 -1.8926 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 -3.0223 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -3.5664 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 -5.7870 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 -6.3925 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -5.9113 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -2.2886 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2466 0.3162 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 2.2289 -3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -3.2127 4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 -1.3529 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -3.1419 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 1.5014 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 4.0670 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 3.1692 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 1.2833 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 2.7316 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 -0.4432 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 2.9067 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 4.5300 3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0686 1.5976 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -2.2794 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1451 -1.0650 -3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 -0.0331 -4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9975 0.5093 -3.0745 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
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,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-UTWYECKDSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
4.5 lsomeric 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
4.6 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
