3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-2.4432 0.9565 1.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -2.3907 -1.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 0.3469 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 -0.9823 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 -0.4601 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -3.2516 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 0.7992 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1525 2.2110 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -2.4551 -0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 2.1435 -2.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -1.6579 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 1.2554 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7970 3.5458 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 -0.8068 0.7929 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4250 0.1046 0.7276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5848 -2.1634 0.1217 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5474 -0.9443 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1050 -2.0428 -0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0636 -0.0988 0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3842 0.9624 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1976 -3.3435 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 1.0077 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -0.3601 -0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5016 1.8343 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5069 -1.3717 -0.1081 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8493 -0.7415 -0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0582 0.5843 0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8276 1.4841 0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9602 2.7626 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 3.0725 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 -1.0117 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 -1.3352 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.7646 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 0.7822 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4336 -4.3032 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -3.3001 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 -3.3529 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 0.4025 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 -3.1986 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2746 1.5712 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 0.2665 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -3.9077 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 -0.0817 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 -1.7966 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 -0.6050 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 0.3908 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 1.7704 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 3.3486 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 2.5338 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -2.0989 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 -1.7842 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 1.4374 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 2.5712 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 4.0088 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 3.2976 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 4.3512 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 24 2 0 0 0 0
11 26 1 0 0 0 0
11 51 1 0 0 0 0
12 27 1 0 0 0 0
12 52 1 0 0 0 0
13 29 1 0 0 0 0
13 56 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 40 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 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4aR,5S,6S,7S,7aR)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10+,11-,12-,14+,15+,16-,17-/m0/s1
4.3 InChlKey
QNOVPOGNFVHQOK-WUXAFJFBSA-N
4.4 Canonical SMILES
CC1(C2C(OC=C(C2(C(C1O)O)O)C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1([C@H]2[C@H](OC=C([C@]2([C@H]([C@@H]1O)O)O)C(=O)OC)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
7. 相关靶点
8. 相关疾病
