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
5.1347 -1.5635 0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 -1.3870 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 0.6707 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -0.4506 -1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7017 -2.6206 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 -4.3984 -1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4442 -0.6872 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3905 -1.2414 1.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8384 0.1580 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0773 0.7957 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -3.2118 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -2.2223 2.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 1.3309 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 5.3848 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3408 -2.1862 -1.0077 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4936 -3.2678 -0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3394 -0.3768 -0.6554 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2690 -1.4288 0.4516 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2452 -0.8608 -0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0777 -2.7558 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0557 -0.3602 -1.4855 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9640 -1.3002 1.2409 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7913 -0.4942 0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8161 -0.3206 -0.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2391 -3.7664 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8037 -2.4092 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 2.1182 0.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7368 1.5189 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 0.1683 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 3.5403 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 1.4320 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 1.8900 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 3.2600 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 1.0217 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 4.1758 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 2.8839 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 0.3265 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 0.6421 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1208 0.9583 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 1.2740 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 3.7598 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 -2.0589 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9735 -3.5873 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5471 0.6156 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3551 -2.4310 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8255 -0.9072 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 -2.5308 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0190 -1.2307 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9167 -0.3372 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -0.2837 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8021 0.6493 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 -3.9741 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 -4.7035 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6145 -2.3903 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7746 -3.3919 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9921 -2.7356 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9921 -4.1361 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2857 -1.5621 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3014 -0.3712 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3225 0.2336 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0845 1.5822 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 2.1462 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 3.5697 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 4.1387 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2988 -0.0342 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 -3.8693 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4896 -2.9399 3.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 3.2727 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -0.0414 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 0.5196 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 1.0701 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 1.6254 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 4.8211 1.0146 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 22 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 15 1 0 0 0 0
5 56 1 0 0 0 0
6 16 1 0 0 0 0
6 57 1 0 0 0 0
7 17 1 0 0 0 0
7 58 1 0 0 0 0
8 18 1 0 0 0 0
8 59 1 0 0 0 0
9 19 1 0 0 0 0
9 60 1 0 0 0 0
10 21 1 0 0 0 0
10 61 1 0 0 0 0
11 25 1 0 0 0 0
11 66 1 0 0 0 0
12 26 1 0 0 0 0
12 67 1 0 0 0 0
13 27 1 0 0 0 0
13 32 1 0 0 0 0
14 35 2 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 21 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 23 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 24 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 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
28 34 2 0 0 0 0
28 36 1 0 0 0 0
29 37 2 0 0 0 0
29 38 1 0 0 0 0
30 35 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 39 2 0 0 0 0
31 40 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 41 1 0 0 0 0
34 65 1 0 0 0 0
36 41 2 0 0 0 0
36 68 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
4.3 InChlKey
UCUBMAVPVJYHIR-OVGRPOLTSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
