3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
4.0745 -0.0220 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3135 -1.1108 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8678 1.1655 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9804 2.8765 -0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 0.9293 -2.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 1.0690 -0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 3.5041 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0042 0.4888 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8667 -1.5778 -2.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 0.0991 1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 -2.0125 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 -0.5072 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 3.2863 0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 4.2450 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -4.4322 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 -4.9769 1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 2.2424 -0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0934 0.8365 -1.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8120 2.1935 0.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8191 0.0099 -1.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6020 0.2418 -0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3655 -1.2501 -1.0072 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6236 1.2702 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9219 0.7048 0.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8659 -1.5666 -0.9223 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4499 0.2972 0.5377 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1332 -1.4323 -1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5920 -3.0656 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 0.9590 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 1.3373 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 1.8847 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 2.1482 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -0.2653 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 0.5646 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 0.2885 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 2.6592 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6507 2.9377 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -1.5008 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 -2.3958 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 -1.7750 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -3.5649 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1845 -2.9442 2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 -3.8392 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 2.8539 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7733 0.3564 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 1.8752 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 0.4371 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 0.8171 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9331 -1.8386 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 1.7024 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0361 1.7902 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 -1.0883 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0539 0.4871 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6844 -1.4859 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2119 -2.0134 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 -3.5983 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 -3.2615 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 -3.4865 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3684 2.3678 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 1.3527 -3.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8235 3.8031 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1252 1.4405 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3489 -1.0833 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1360 0.4601 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 -2.9345 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -0.7447 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 3.4725 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 -2.1825 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -1.0939 3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 4.3173 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6876 -3.1461 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 -4.0770 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 -4.9973 2.2738 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 59 1 0 0 0 0
5 18 1 0 0 0 0
5 60 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 61 1 0 0 0 0
8 21 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 24 1 0 0 0 0
10 64 1 0 0 0 0
11 27 1 0 0 0 0
11 65 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 70 1 0 0 0 0
15 41 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 18 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 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 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 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 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 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 68 1 0 0 0 0
40 42 2 0 0 0 0
40 69 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-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/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
4.3 InChlKey
OTUCXMIQUNROBJ-JFNZIVIESA-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)O)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)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
