3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
3.6544 0.3200 1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 2.3542 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -1.9937 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 -0.6868 1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 3.5733 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 0.2270 -0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.4067 -0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 -2.0494 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -0.6416 1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 -0.0336 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -2.5480 -1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 1.1270 -3.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 0.2177 1.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6460 0.1456 0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9639 1.7423 1.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4467 2.1791 -0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7196 1.3664 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 -0.6460 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8765 -1.1637 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 2.1815 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 -2.1109 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -0.8520 0.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3660 -0.8781 1.2557 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1855 -1.4796 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 -0.9015 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6342 0.1699 -0.6573 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3299 0.1080 -1.4556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2358 1.2414 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3265 -0.5618 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3336 -0.1465 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 1.9349 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 1.0772 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 1.9761 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -0.2110 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 1.9841 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 1.6957 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 3.2593 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 1.1689 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 2.0273 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 -3.1018 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 -1.8025 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 4.0282 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3655 -0.0187 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 -1.8972 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 1.1586 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 -0.8429 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2542 2.2210 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 1.1972 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 -2.8245 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 -0.6498 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 -0.9056 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8378 -1.3845 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8757 0.3641 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2928 -0.7357 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 1.1648 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 42 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 26 1 0 0 0 0
10 51 1 0 0 0 0
11 24 2 0 0 0 0
12 28 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1
4.3 InChlKey
VFYACENSDOLJGQ-SNONCDODSA-N
4.4 Canonical SMILES
CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 宝盖草 |
Henbit Deadnettle |
Lamium amplexicaule |
| 海松子 |
Korean Pine Seed |
Pinus koraiensis |
| 甜舌草 |
Sweet-tongue Lippia |
Lippia dulcis |
7. 相关靶点
8. 相关疾病
