3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-3.4362 -0.8810 0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -0.0846 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 -4.4176 0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 -4.0192 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -1.9397 1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -0.4449 -0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 1.3165 -1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 4.0537 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 4.0848 -1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.9246 2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7224 -1.2215 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -3.1347 0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1804 -3.1784 -0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4114 -2.0786 1.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7252 -1.7731 -0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0375 -0.7309 0.9189 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2402 -1.7727 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 1.2837 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 1.9671 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 1.9870 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 3.3620 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 3.3818 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 1.2287 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 4.0693 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 0.8745 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 0.2205 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -0.1581 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 -0.2216 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3721 -0.4436 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4255 -0.5806 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5484 -0.8024 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5751 -0.8711 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 -2.9521 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 -3.6304 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 -2.4284 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 -1.3746 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 -0.0962 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 -2.1222 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -2.3993 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 -5.0506 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 -4.9285 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 -1.6388 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 0.1028 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 5.1565 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 1.9689 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 1.2004 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 3.4461 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 5.0360 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 -0.0572 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 -0.0258 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3675 -0.3933 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -0.6353 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4409 -1.0272 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 -1.2179 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
10 23 2 0 0 0 0
11 32 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 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 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxyphenyl)-1-[3,4,6-trihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25-30H,8H2/b6-3+/t14-,17-,18+,19-,21?/m1/s1
4.3 InChlKey
CDYQWSDJFXZWAX-KWEGHWBSSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)C2=C(C(=C(C=C2O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=C(C=C2O)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
