3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.3631 -1.2548 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2545 -0.4958 1.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -1.3581 -1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 0.6270 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 -2.8905 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -1.4412 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 1.0642 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 0.3288 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 3.1574 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 -0.5662 0.9411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2077 -0.0116 0.3846 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6074 0.3902 2.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0915 1.5160 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 1.7667 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 -0.6190 -0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4455 -0.4604 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 0.3819 2.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -0.7819 -0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5066 -1.0932 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -1.5046 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0655 -0.9479 -0.1675 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0886 0.5792 -0.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8222 1.1691 -0.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7371 -0.2403 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 2.6852 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 -1.5801 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 0.1248 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 1.9994 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 1.9672 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3753 2.4145 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 2.2778 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 0.4035 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 0.8349 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -0.6355 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 0.9663 3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 -1.0137 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 0.0094 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -1.4890 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 -1.4350 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 -1.3002 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 0.8971 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 0.9382 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 -0.6141 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7580 2.9774 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 3.1751 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 -2.9736 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9626 -1.0593 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 0.7933 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 2.7142 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 24 2 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 22 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 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
4.2 InChl
InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
4.3 InChlKey
QCCRICPXIMDIGF-FHZCTKOVSA-N
4.4 Canonical SMILES
CC1CCC2(C1C(OC=C2C=O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@]2([C@@H]1[C@@H](OC=C2C=O)O[C@H]3[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 大车前 |
Rippleseed Plantain |
Plantago major |
| 松蒿 |
Japanese Phtheirospermum |
Phtheirospermum japonicum [Syn. Geradia japonica] |
7. 相关靶点
8. 相关疾病
