3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
2.0553 0.7676 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -1.4883 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0675 -3.5635 1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 2.8307 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 -1.5221 1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8822 1.0322 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 2.6664 -0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 -2.9746 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 -3.5444 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2931 -5.3517 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9006 -0.2106 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 2.3247 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -0.4888 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2611 2.9247 0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8925 -0.2696 1.1581 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8799 0.6783 0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1799 1.9436 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9132 1.6064 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8641 0.8728 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 -2.2730 0.7232 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7090 -2.4067 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3431 -3.3037 -1.4273 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6056 -1.3373 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -4.6402 -0.9467 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3628 -4.4006 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5533 2.7221 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3089 3.1782 2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 2.3380 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 2.3852 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 0.7312 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 2.6007 -1.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4087 1.7204 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 3.1421 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 -5.7027 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 3.7194 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 3.2931 -3.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 -0.9936 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1223 4.0090 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 0.1399 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 0.1734 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 2.6068 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 1.1138 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 0.2160 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0745 0.5027 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -1.7677 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -1.4302 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -2.8004 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -0.8324 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -2.3110 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -5.2431 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 -3.9315 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 4.2086 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 3.2222 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 2.7717 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 3.3476 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 1.9988 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2569 1.6739 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 1.3182 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 1.5320 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3269 1.5901 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 4.2087 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 -5.4986 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -6.2060 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -6.3874 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 -1.9013 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 3.5214 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 4.7311 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 3.6938 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4491 1.4993 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2817 2.0946 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -2.3510 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -2.6803 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 2.8915 -3.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 3.1584 -3.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 4.3672 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 -4.8386 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 15 1 0 0 0 0
5 65 1 0 0 0 0
6 16 1 0 0 0 0
6 69 1 0 0 0 0
7 17 1 0 0 0 0
7 70 1 0 0 0 0
8 21 1 0 0 0 0
8 71 1 0 0 0 0
9 22 1 0 0 0 0
9 72 1 0 0 0 0
10 24 1 0 0 0 0
10 76 1 0 0 0 0
11 30 2 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 26 1 0 0 0 0
14 29 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 30 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 48 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 34 1 0 0 0 0
25 51 1 0 0 0 0
26 32 2 0 0 0 0
26 35 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 36 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1
4.3 InChlKey
AFWVBXLXFDAISA-GPRPIQDKSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C)/C=C/[C@H]3C(=CC(=O)CC3(C)C)C)O)O)O)O)O)O
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 |
| 漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
7. 相关靶点
8. 相关疾病
