3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-1.8579 -0.5597 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 -0.0993 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5627 -2.2054 1.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -2.4627 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 1.4536 1.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 3.5458 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5328 2.3633 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -1.0488 -0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0113 -1.2429 -2.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -2.2107 3.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5409 -1.2444 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 1.4037 1.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 -2.1627 -0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7971 -2.6274 -0.6101 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8244 -1.9624 0.3282 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7503 -2.9273 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 -0.0192 0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9931 1.4369 0.7213 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3462 2.1377 0.8446 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2101 1.8946 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8139 -2.2014 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 0.4042 -0.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0881 -2.3857 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9968 -4.1172 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 -2.2295 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -2.2775 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0174 0.1491 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -4.8263 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5476 -0.6025 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 0.8276 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 1.4759 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9971 1.4097 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3489 2.9024 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 3.7318 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 3.7979 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 4.4509 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 3.3491 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 2.6788 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -1.1059 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -2.2512 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 -2.3965 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -2.8135 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -3.9955 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -0.5806 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 1.9749 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8695 1.8217 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 2.4701 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7488 -0.1697 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -3.0289 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -4.6523 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -2.3039 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0551 0.4893 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5272 0.6474 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 0.9765 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 3.8541 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8992 1.8495 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4854 -4.3540 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -5.9013 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4957 -1.3818 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 0.9617 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3965 1.4607 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 2.4129 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6655 0.7820 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 3.4040 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 2.8890 -3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4186 3.3477 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 4.7560 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 5.4357 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 4.6021 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 3.8427 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6687 3.4703 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 3.2736 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 2.5263 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 0.9977 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 19 1 0 0 0 0
6 55 1 0 0 0 0
7 20 1 0 0 0 0
7 56 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 59 1 0 0 0 0
10 26 2 0 0 0 0
11 29 2 0 0 0 0
12 38 1 0 0 0 0
12 74 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 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 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 38 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
4.2 InChl
InChI=1S/C26H36O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8-,14-7+/t15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1
4.3 InChlKey
BGEODRYTLBLROB-WVKCPNKLSA-N
4.4 Canonical SMILES
C/C(=C/CO)/CC/C=C(\C)/C(=O)OC1CC2C(C(OC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C
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
7. 相关靶点
8. 相关疾病
