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
-4.0894 0.5348 1.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.6226 0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 -2.1971 1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -0.6492 -0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 2.8622 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 2.0624 1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 0.1156 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 -2.7543 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 0.8823 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 0.8037 0.8721 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5021 0.0796 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 1.5663 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 -0.2945 1.0948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6409 -0.1566 0.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1274 0.9552 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 -1.5973 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 0.4696 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3537 -1.7120 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 -2.4550 -0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4395 2.1723 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 1.6194 -2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 -3.8931 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 0.6713 0.0866 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5681 1.5213 0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9450 1.5024 0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2694 -0.6725 -0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3799 0.0749 -0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6344 -2.1342 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -0.3289 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0714 -0.5348 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 1.9435 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 2.1515 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 -0.3141 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -1.9162 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -1.7921 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 0.4898 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 -2.4093 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 2.1266 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 2.5427 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 2.9259 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 0.4280 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 1.1128 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 1.6065 -3.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 2.6689 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8826 -3.9596 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 -4.4741 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 -4.3657 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 1.1674 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 1.1776 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 2.1335 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -0.2135 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6504 -0.4287 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 3.1896 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 -2.2479 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 -2.6598 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7745 2.0239 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 0.5707 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -2.5574 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 53 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 27 1 0 0 0 0
7 57 1 0 0 0 0
8 28 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 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 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
4.2 InChl
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1
4.3 InChlKey
GPHSJPVUEZFIDE-YVPLJZHISA-N
4.4 Canonical SMILES
CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
