3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.9275 0.7835 0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 3.5826 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 1.8450 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 2.4046 1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 0.1560 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 4.3221 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3450 3.0279 0.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -1.1857 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4588 0.3473 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 2.8284 -0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 -4.0874 1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 -5.4797 1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 2.2638 -0.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7761 2.1600 -0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9389 1.3496 -0.0911 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9612 2.9684 0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8590 2.2381 0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2831 2.3938 -0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3516 0.8827 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5060 3.5831 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 2.6420 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 0.1907 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2786 1.8303 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -1.9753 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -2.6326 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7540 -2.1141 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -3.4313 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -2.9190 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -3.5851 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -4.4334 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -5.0517 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -4.9048 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 2.2349 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 1.0712 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 2.9712 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 2.1694 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 2.6357 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 0.6620 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 3.6704 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 4.4598 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 2.5307 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 3.6956 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 0.2699 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.8973 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9311 1.6934 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9823 2.8198 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8643 -0.3281 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 4.3290 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 3.9856 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 0.5348 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9952 2.5257 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6369 -2.5247 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 -1.6200 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4192 -3.0197 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -4.5553 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -5.6866 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 16 1 0 0 0 0
6 48 1 0 0 0 0
7 18 1 0 0 0 0
7 49 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 19 1 0 0 0 0
9 50 1 0 0 0 0
10 23 1 0 0 0 0
10 51 1 0 0 0 0
11 27 1 0 0 0 0
11 32 1 0 0 0 0
12 32 2 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 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 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
4.3 InChlKey
SXPBJYHKMRWZNA-ZITSYKRSSA-N
4.4 Canonical SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)O
4.5 lsomeric SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)(CO)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 |
| 分叉当归 |
Furcate Angelica |
Angelica furcijuga |
| 前胡 |
root of Grand Hogfennel |
radix Peucedani |
7. 相关靶点
8. 相关疾病
