3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
3.2575 2.5247 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0255 0.8078 0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 0.6066 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 0.0496 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8649 1.1678 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 3.2988 2.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7020 -2.0079 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -2.1438 2.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 -0.6941 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8214 1.3964 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 4.7094 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 0.0793 2.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2186 -1.1864 -0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 2.5177 -2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 3.2841 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 -4.1987 2.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -4.0508 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 -5.1907 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 1.3462 1.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1257 2.8391 1.4274 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2568 -0.9431 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5779 -0.8784 1.7429 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8915 0.7272 0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6352 3.0851 1.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0479 0.3680 -0.3905 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1113 -0.4563 1.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4258 1.1090 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5773 0.8102 -0.3807 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2960 4.5716 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -0.3001 2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 0.3233 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 0.3844 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 1.0676 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 1.4049 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 -0.8785 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -0.2161 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 -0.5600 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 1.6700 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 2.0163 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0046 -2.0073 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -2.5046 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -2.5794 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7462 -3.6487 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 -3.5739 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 -4.1460 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 0.8182 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 3.3881 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3227 -1.1603 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1074 -0.1464 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4878 1.0318 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 2.6237 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3839 0.2624 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 -1.2021 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 0.6637 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5663 1.8589 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8350 5.0680 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 5.0666 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 -1.2356 3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 0.4884 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2308 1.6376 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 2.8473 3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1764 -2.0339 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6057 -2.3758 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 -0.9820 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7535 1.1217 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 -1.5616 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 5.6620 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 0.1763 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 2.4068 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -2.0679 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -2.1911 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 3.4095 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -3.7267 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -3.5332 -2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 -5.4543 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 20 1 0 0 0 0
6 61 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 22 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 25 1 0 0 0 0
10 65 1 0 0 0 0
11 29 1 0 0 0 0
11 67 1 0 0 0 0
12 30 1 0 0 0 0
12 68 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 34 2 0 0 0 0
15 39 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 45 1 0 0 0 0
18 75 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 30 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
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 37 1 0 0 0 0
32 38 2 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
33 39 2 0 0 0 0
35 40 1 0 0 0 0
36 37 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 69 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 44 1 0 0 0 0
41 70 1 0 0 0 0
42 43 2 0 0 0 0
42 71 1 0 0 0 0
43 45 1 0 0 0 0
44 45 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-8-3-9(30)15-12(4-8)42-24(7-1-10(31)16(33)11(32)2-7)25(19(15)36)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14+,17-,18+,20-,21-,22+,23+,26+,27-/m0/s1
4.3 InChlKey
ZUULHXHHLWNLGP-AUUXICHBSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=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)CO)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
