3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.6187 -0.3642 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 2.6154 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 -1.0148 -1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 1.8083 1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 0.6252 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 3.8083 3.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8295 -2.0622 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -4.3006 1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -4.5175 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 4.6794 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -0.3470 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 2.0662 -3.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 1.4934 -3.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2239 0.3701 -1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7224 -2.7637 3.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 1.0321 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8684 1.7786 1.7650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3655 3.2222 1.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9016 -0.7195 0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4564 -1.9035 0.9697 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8617 1.2273 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8555 3.2742 1.5382 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6822 -3.1836 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6116 -3.4193 -0.8582 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0901 -2.1603 -1.5648 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3493 4.7094 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -2.2952 -3.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 0.7034 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.1416 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 1.3453 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 0.2229 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 1.4283 -2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 0.8643 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 0.9381 -2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 -0.2918 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 0.3042 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 -0.9396 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -2.2902 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7679 -0.2023 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4170 -2.9029 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 -0.8149 2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9181 -2.1652 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 1.4054 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 1.2460 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 3.8030 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6182 0.0998 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4249 -1.7125 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 0.7297 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 2.7795 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -3.1259 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6015 -3.7031 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -1.9750 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8175 5.2400 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 5.2710 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 -1.3613 -3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -3.1011 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -2.4842 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 2.2957 2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 3.3029 3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8916 -2.0815 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2313 -4.3394 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -4.7667 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 4.1714 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -0.3762 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 1.7820 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7887 2.0590 -4.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 -2.8781 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 0.8509 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7342 -0.0764 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6621 -3.9556 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 -0.2352 3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8415 -3.6974 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 20 1 0 0 0 0
7 60 1 0 0 0 0
8 23 1 0 0 0 0
8 61 1 0 0 0 0
9 24 1 0 0 0 0
9 62 1 0 0 0 0
10 26 1 0 0 0 0
10 63 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
12 32 1 0 0 0 0
12 66 1 0 0 0 0
13 34 2 0 0 0 0
14 36 1 0 0 0 0
14 69 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 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 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 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
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 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 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 42 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
4.3 InChlKey
ZEJXENDZTYVXDP-CSJHBIPPSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)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
