3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
0.8970 2.1171 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1344 0.7806 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 1.2273 -0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -0.2161 0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1475 -0.7875 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 2.6311 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 1.0179 -1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7229 -1.5806 -0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 -2.1345 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 -3.3687 0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1102 1.7272 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8123 -0.4691 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 1.3864 0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0789 1.1123 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6149 0.9223 1.0181 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1887 -0.2973 0.2792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6383 -0.2407 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 0.6591 0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1216 1.1281 -2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 0.6159 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 0.5973 2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2065 0.6100 0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3255 1.2688 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6634 0.5643 -0.3194 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5232 -0.9507 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3449 -1.4711 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2604 -1.2024 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 -2.9620 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 -1.0046 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2268 0.2791 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5542 -2.1109 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 0.4646 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9353 -1.9252 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4620 -0.6374 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 2.2496 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 2.4664 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 1.7259 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 -1.2389 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -1.0587 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -0.3224 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -0.4085 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 1.0148 -3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 2.0889 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 0.3247 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 0.4513 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7139 1.9398 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 0.4537 3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 0.7777 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 1.2739 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0790 0.8155 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 -1.1914 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 -1.3123 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9803 -3.5583 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -3.1662 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0800 3.0653 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 1.9655 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7157 -2.4961 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -4.3178 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5774 1.1500 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -3.1185 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5954 -2.7879 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0042 0.4841 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7414 3.2463 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 2.3364 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9817 1.6155 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 55 1 0 0 0 0
7 24 1 0 0 0 0
7 56 1 0 0 0 0
8 25 1 0 0 0 0
8 57 1 0 0 0 0
9 27 2 0 0 0 0
10 28 1 0 0 0 0
10 58 1 0 0 0 0
11 32 1 0 0 0 0
11 35 1 0 0 0 0
12 34 1 0 0 0 0
12 62 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 36 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
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1
4.3 InChlKey
PJAISAAYEQAVGA-YYFWYDPZSA-N
4.4 Canonical SMILES
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C=C4)O)OC)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 |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 干地黄 |
Adhesive Rehmannia Dried Root |
Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h |
| 熟地黄 |
Prepared Rehmannia Root |
Radix Rehmanniae Preparata |
7. 相关靶点
8. 相关疾病
