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
-1.5046 2.2944 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 2.7006 2.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 1.6145 -1.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 0.1627 0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 5.4822 1.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 -1.9985 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -0.8466 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -3.6605 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 -5.2511 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 0.1428 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 -3.4168 -0.9202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 1.9694 0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1840 2.7104 -0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5506 3.0985 0.8568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5087 4.2251 0.8747 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0499 4.2084 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 0.9906 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0526 2.4487 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8410 3.4648 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 2.7588 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 -1.1349 -0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9391 -1.6663 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2343 -3.1156 0.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9741 -3.9774 0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8121 -3.3113 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7875 0.9844 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -4.0948 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 0.7475 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -0.4786 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 -0.8365 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 -0.0278 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6808 -1.9840 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0686 -0.3665 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9779 -2.3227 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6718 -1.5140 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 1.3950 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 4.0086 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0065 4.7407 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6395 4.7204 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 0.3341 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 1.4051 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 2.9365 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 2.8713 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3762 4.3481 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 2.4560 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 3.0459 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 6.1493 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 -1.0683 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 -1.5772 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6823 -3.1712 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 -4.1471 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -3.2299 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -4.1468 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 -5.1087 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1876 -0.9094 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 1.5997 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -3.6089 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4578 -5.1126 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -1.2919 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 -3.9260 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 0.8631 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 -2.6256 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6077 0.2603 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -3.2162 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6813 -1.7784 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 55 1 0 0 0 0
8 23 1 0 0 0 0
8 57 1 0 0 0 0
9 24 1 0 0 0 0
9 58 1 0 0 0 0
10 26 2 0 0 0 0
11 27 1 0 0 0 0
11 60 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 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,4aS,5S,7S,7aS)-4a,5-dihydroxy-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-7-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15+,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1
4.3 InChlKey
KVRQGMOSZKPBNS-PIMRTDLFSA-N
4.4 Canonical SMILES
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
4.5 lsomeric SMILES
C[C@@]1(C[C@@H]([C@]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)O)O)OC(=O)/C=C/C4=CC=CC=C4
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
7. 相关靶点
8. 相关疾病
