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
3.9094 -0.2102 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4232 1.2217 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -1.0661 -1.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7458 -3.1683 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5098 -1.6173 2.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -1.0669 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1052 -3.5255 -0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1809 -0.4303 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0618 1.2949 2.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6372 0.3216 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 1.5979 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 0.5356 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 -3.1660 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 -4.1359 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 3.6012 -2.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 4.9791 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 -2.5778 0.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8698 -1.2902 1.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6244 -2.2948 -0.3402 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6070 -0.4746 1.8984 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7777 -0.2374 0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5197 1.1836 1.1317 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4465 -1.4002 0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0598 -0.4875 -0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0118 1.4700 1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5800 -0.1225 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9369 0.8693 2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 2.9235 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 -0.8769 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5924 -1.3128 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9170 -1.8146 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 -2.0547 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 0.3179 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 -0.5261 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -0.2728 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 -2.6032 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 -2.8589 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 1.5389 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3991 2.0025 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 2.2305 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1744 3.1580 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 3.3858 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 3.8496 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1843 3.1101 -2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 -3.3089 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5859 -0.7118 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 -1.8388 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 -1.0166 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4429 -0.9622 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0475 1.9049 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 -1.9484 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1923 -1.5353 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 0.8410 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 -0.1451 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 0.7427 3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 1.4504 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1503 3.6044 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 3.1023 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 3.1835 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1717 -2.5505 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8826 -2.1299 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -3.9438 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3153 -1.3363 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5790 0.6801 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1970 0.0940 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9507 2.4567 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 0.7330 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -3.4099 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 1.4771 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 1.8800 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -4.1940 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 3.9135 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 5.3195 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8165 3.3923 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5966 3.5577 -3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 2.0218 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 60 1 0 0 0 0
5 18 1 0 0 0 0
5 61 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 63 1 0 0 0 0
9 22 1 0 0 0 0
9 64 1 0 0 0 0
10 24 1 0 0 0 0
10 65 1 0 0 0 0
11 27 1 0 0 0 0
11 66 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 32 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 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 28 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 32 1 0 0 0 0
29 33 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 34 1 0 0 0 0
31 37 2 0 0 0 0
33 38 1 0 0 0 0
34 35 2 0 0 0 0
35 67 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)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(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)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/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
NEJKEXUJCSYMCC-PXBUXKMDSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=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)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
