3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-2.8508 -1.1863 0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 -3.6007 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 -0.0669 2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 -1.2079 0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 0.7237 0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 0.8354 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -1.9326 -1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2241 -0.8591 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 -1.7908 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 1.9817 -0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4450 -0.4242 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8245 2.3962 -1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 3.3295 1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 3.4236 -0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -1.8098 0.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1794 -2.3578 -0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6951 -1.3221 1.4863 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4976 -0.7618 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8530 -1.3293 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6771 -0.6718 0.8594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2679 -2.6200 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -0.3190 2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -0.2660 -0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7125 0.1914 2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -0.2021 0.4033 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9432 -1.0538 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0180 -0.1225 -1.3019 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2437 -0.8589 -0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0305 1.6937 0.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3224 1.0189 -0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3475 0.1786 -0.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8516 1.3551 -1.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5242 1.8896 -0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3006 2.7589 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 2.9873 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -2.6290 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 -2.1807 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 0.3360 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 -1.7758 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -0.5128 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 0.1091 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -3.3265 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -1.7035 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 -3.0809 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 -0.0390 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 -3.9045 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 0.2185 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 0.8601 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0763 0.2079 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -1.6851 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 0.2670 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0808 -1.4341 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 2.1749 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8841 0.6323 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7433 0.5252 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 1.0396 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 2.3034 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 2.3165 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9481 3.5524 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -1.3913 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 2.6053 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6288 3.8430 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5008 -1.2337 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8018 -1.2995 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6539 2.3409 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1204 -0.7588 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9228 2.6927 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2597 4.0005 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 4.1177 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 46 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 60 1 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 28 1 0 0 0 0
9 64 1 0 0 0 0
10 30 1 0 0 0 0
10 65 1 0 0 0 0
11 31 1 0 0 0 0
11 66 1 0 0 0 0
12 32 1 0 0 0 0
12 67 1 0 0 0 0
13 34 1 0 0 0 0
13 68 1 0 0 0 0
14 35 1 0 0 0 0
14 69 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H34O14/c1-21(30)4-8(32-19-16(28)14(26)12(24)9(5-22)33-19)7-2-3-31-18(11(7)21)35-20-17(29)15(27)13(25)10(6-23)34-20/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18-,19+,20-,21-/m0/s1
4.3 InChlKey
PKGQELPPZCMQGJ-VDWLDPKDSA-N
4.4 Canonical 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)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
7. 相关靶点
8. 相关疾病
