3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-3.7580 -1.7047 -0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 0.5247 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2503 -1.0242 1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 -5.6680 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -4.8946 -1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 -1.3599 0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 -3.5934 1.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6621 -1.1563 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4263 1.6926 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3283 -2.1724 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2531 -0.7959 -2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 3.1438 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2563 2.2642 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 -1.5689 -1.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6337 0.4092 1.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0145 2.5813 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 6.2882 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 -4.4042 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0835 -4.0286 -0.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4027 -3.3586 0.9552 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5146 -0.3903 0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3696 0.7574 -0.6277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0369 -2.5786 -1.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2784 -1.2897 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0255 1.4670 -0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4766 -1.9436 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9927 -0.4683 0.4593 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3670 -2.1442 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 2.5404 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 0.2764 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 -0.8033 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 0.9467 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 0.3408 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 0.9678 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -0.9091 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 -0.1289 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -0.3360 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 0.4444 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 2.3614 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 2.9389 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 3.0984 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 4.2599 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 4.4192 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 4.9991 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9734 -4.5445 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9280 -4.1784 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -3.4527 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7135 -0.0020 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 0.3663 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 -2.4431 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2706 -1.9180 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9613 1.9477 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 -1.8192 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 0.0105 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 -2.7526 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1791 -2.1994 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 2.1118 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 3.3185 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -5.8841 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 -4.7604 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 -3.5067 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7291 -1.8986 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3420 2.0538 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 -1.6327 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -0.2658 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 2.4421 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 -0.0538 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -0.4083 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 0.9655 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 4.7138 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 -1.5416 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 4.9941 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9056 1.6590 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 6.6476 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 59 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 27 1 0 0 0 0
6 31 1 0 0 0 0
7 20 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 28 1 0 0 0 0
11 65 1 0 0 0 0
12 29 1 0 0 0 0
12 66 1 0 0 0 0
13 32 1 0 0 0 0
13 40 1 0 0 0 0
14 35 1 0 0 0 0
14 71 1 0 0 0 0
15 34 2 0 0 0 0
16 41 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 19 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 26 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 28 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 29 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
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
32 33 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 70 1 0 0 0 0
43 44 2 0 0 0 0
43 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
4.3 InChlKey
RPVIQWDFJPYNJM-DEFKTLOSSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)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
4.6 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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 扶桑花 |
Chinese Hibiscus Flower |
Hibiscus rosa - sinensis |
| 胡葱 |
Shallot |
Allium ascalonicum |
| 洋葱 |
Common Onion |
Allium cepa |
7. 相关靶点
8. 相关疾病
