3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
5.2873 0.6393 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1760 0.4560 1.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 0.1385 -1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 0.8707 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9489 -1.1526 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9630 -0.6132 2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7479 4.1011 0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3648 1.7520 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7192 -1.8002 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 3.2415 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 1.5122 2.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -1.0183 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 2.7684 -1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 3.4935 -1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 -3.7033 -1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -4.9759 1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5619 -1.1071 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3842 -0.0934 1.4754 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2072 2.7873 0.1104 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1290 1.7963 0.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7499 -0.7091 -0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9009 0.1964 1.7168 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7981 2.7478 0.7043 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4835 0.4040 0.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3100 -0.3564 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2630 1.3176 0.7441 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7019 1.2914 2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2988 -0.5862 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 0.5544 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 0.5054 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 1.2578 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -0.0533 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 1.6311 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -0.6755 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 -0.4320 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9730 1.8185 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 2.1997 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -1.8020 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -2.2290 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7426 -2.4408 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8623 -3.2950 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 -3.5067 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -3.9339 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 -2.9971 -2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 -2.1166 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9192 0.8317 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 2.5553 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 2.1513 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2277 0.1295 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 -0.7029 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 3.4116 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4082 -0.0031 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 -1.2581 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 1.3100 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 2.2328 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 1.0074 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3819 -0.2507 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -1.5625 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3051 -0.7181 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2116 -0.2723 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4860 -1.4272 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 4.7099 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1881 1.4082 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 -2.5565 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 3.2620 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 -1.4616 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2094 2.2151 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 2.5453 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 -1.7052 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 -2.1181 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 3.6422 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 -3.9946 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 -5.2912 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3469 -1.9463 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 -3.4522 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 -3.1129 -3.1566 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 60 1 0 0 0 0
6 18 1 0 0 0 0
6 61 1 0 0 0 0
7 19 1 0 0 0 0
7 62 1 0 0 0 0
8 20 1 0 0 0 0
8 63 1 0 0 0 0
9 21 1 0 0 0 0
9 64 1 0 0 0 0
10 23 1 0 0 0 0
10 65 1 0 0 0 0
11 27 1 0 0 0 0
11 67 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 71 1 0 0 0 0
15 41 1 0 0 0 0
15 44 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 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 27 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 28 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 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 66 1 0 0 0 0
36 37 1 0 0 0 0
36 68 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 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)44-26-20(34)17-13(31)6-11(41-28-24(38)22(36)19(33)16(8-29)43-28)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28+/m0/s1
4.3 InChlKey
UWQOGHWNWIJMNI-KMQBRCISSA-N
4.4 Canonical 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)OC)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
