3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.8078 -0.3916 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 1.8768 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6066 -1.2949 0.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -3.3961 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4301 0.6311 -1.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9460 -2.2749 -1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 0.4644 0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 -3.4704 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9112 2.3231 -1.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 -1.0798 0.6070 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5006 -2.0799 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8713 0.3570 0.2015 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0048 -1.7533 -0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3564 0.5378 0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3139 -2.6354 -1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 2.4248 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 1.8337 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 2.3916 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 3.5739 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 1.7642 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 -0.2103 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 3.5408 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 4.1320 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.3661 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -1.5339 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 2.4262 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -2.2104 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 1.7516 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -0.3461 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4930 -1.6616 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 -2.4506 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 -3.6061 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 -1.2576 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 -2.0708 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 1.0760 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4994 -1.9056 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 0.3504 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -3.6952 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 -2.4767 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -0.6414 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 -3.4225 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 0.1467 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 -2.8462 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 0.9491 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 4.0381 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3864 3.9874 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 5.0260 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 3.4460 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 0.1104 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4009 -2.2234 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 -2.2879 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 -4.5646 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 40 1 0 0 0 0
4 11 1 0 0 0 0
4 41 1 0 0 0 0
5 12 1 0 0 0 0
5 42 1 0 0 0 0
6 15 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C23H20O9/c24-10-18-19(26)20(27)21(28)23(32-18)30-12-3-1-2-11(8-12)17-9-15(25)13-4-5-16-14(6-7-29-16)22(13)31-17/h1-9,18-21,23-24,26-28H,10H2/t18?,19-,20+,21?,23-/m1/s1
4.3 InChlKey
DJCDSGSDGQRCIB-DFWZABSKSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 水流豆 |
Poongaoil Pongamia |
Pongamia pinnata |
7. 相关靶点
8. 相关疾病
