3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-2.9295 -1.9980 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -0.3703 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 2.0758 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 -0.8572 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 -3.3069 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 1.4906 -2.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 2.1400 -0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 0.2714 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1042 -1.7639 2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -0.3704 1.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4143 1.0843 1.4440 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6818 -0.5805 -0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1131 1.2531 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0717 0.0495 -0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6186 -0.0717 0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4906 -1.0642 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1629 1.4991 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4304 2.1817 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 2.3958 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8744 -0.9421 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 -2.2302 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 0.1309 -0.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2879 -2.3676 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 2.9807 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 0.4585 -1.6550 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6465 0.8923 -1.6544 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4879 -0.1655 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9165 -0.4474 0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0344 -0.8011 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -1.5667 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -0.7713 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 1.1102 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 -0.2517 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 1.4418 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4827 2.0931 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -0.0107 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 -0.0430 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 1.5219 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 3.4482 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 2.2413 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 1.0390 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -2.7894 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 -3.0355 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 -0.4280 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 2.8563 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 3.7776 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 1.0712 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 2.9632 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 -1.0890 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 0.4355 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 0.1446 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4913 -1.6239 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7347 -1.3174 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 -2.5073 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 1.6797 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 2.0463 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 0.4459 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 -2.4824 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 26 1 0 0 0 0
7 56 1 0 0 0 0
8 27 1 0 0 0 0
8 57 1 0 0 0 0
9 30 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 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 47 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11-,12-,13-,14-,15+,16-,17-,18-,19+,21-/m0/s1
4.3 InChlKey
XNFZJASXPNFCQW-CGIKREEDSA-N
4.4 Canonical SMILES
C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@@H]4[C@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O)OC(=O)C2=C)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
