3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.0366 -2.2927 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 -0.5998 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -1.8940 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 -4.2291 0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 0.4479 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -4.5773 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 1.8320 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 -2.1808 0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 -2.4886 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 1.4434 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 3.7833 -2.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 5.0128 0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 -1.9125 0.3537 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0534 -3.2997 -0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9322 -0.8384 -0.5226 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5204 -3.3180 -0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4093 -0.9758 -0.5611 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9864 -4.6455 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -0.0569 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 1.2585 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 -0.9756 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -0.3591 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 1.0189 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 2.2415 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 -1.1386 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2400 1.6271 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 2.5551 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 2.8593 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 -0.5278 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 0.8523 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 3.4856 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8570 3.7896 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 4.1028 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -1.7015 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 -3.5970 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 -0.9290 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 -3.1601 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -0.3081 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -4.8421 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 -5.4821 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 -2.4872 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 -4.2991 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9310 0.5434 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -3.8229 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 2.7026 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 2.0809 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 2.6254 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2375 -1.1194 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1511 4.2668 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -2.8352 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4708 2.4003 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 3.2598 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 5.1066 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 30 1 0 0 0 0
10 51 1 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
28 32 2 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m1/s1
4.3 InChlKey
OVSQVDMCBVZWGM-DHALZPNHSA-N
4.4 Canonical 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
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
