3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.4482 0.6089 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -1.4166 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8430 -1.3137 -0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 1.4963 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2500 -2.7128 -0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 3.3243 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -1.0104 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 2.4104 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 -0.6946 -0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6757 0.7484 -0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5212 -1.4740 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2922 1.3949 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2110 -0.6947 0.0697 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3663 2.7953 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -1.2968 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 -0.0422 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 -2.4305 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 0.0695 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -1.0616 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -2.3145 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 1.3777 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7195 0.2225 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 1.3800 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 0.1624 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7131 0.8814 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9984 -0.6132 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0835 0.8246 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3689 -0.6699 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9113 0.0491 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -0.7253 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1798 0.7678 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -1.7210 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 1.4746 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -0.6123 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 2.7628 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9805 3.4627 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0641 -1.3176 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 1.4969 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -2.5155 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 4.2128 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 0.8400 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -3.4079 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -3.2024 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 2.3311 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0836 1.4878 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 -1.1779 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5060 1.3833 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0139 -1.2733 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9784 0.0047 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 11 1 0 0 0 0
5 39 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
IGLUETUHJXMGBD-YMQHIKHWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
