3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-3.2999 0.7370 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 -1.3138 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2369 -1.1589 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0838 -0.7049 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7254 1.7245 -0.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 -2.5651 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 1.9698 1.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 3.1745 -1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 1.1793 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 -0.1726 -0.9729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9368 -0.6481 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 0.1033 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 1.1790 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -0.4253 -0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6969 1.0864 -0.0410 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7231 -1.1710 0.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0904 -0.1756 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 1.4363 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4126 -0.6780 -0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4184 2.4229 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7271 1.1803 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 -1.2642 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.7319 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 -2.0366 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 -1.6145 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 -0.9070 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 2.9280 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 0.6513 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 -3.2050 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 -0.0344 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1449 -0.7807 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7671 1.4560 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -1.0664 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 1.1585 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 -0.9607 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4528 3.3419 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2659 2.4336 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 2.4557 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7114 0.3966 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6223 1.0483 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8356 2.1313 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -2.3288 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 -1.4295 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -2.6972 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 -1.1503 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 0.1780 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 3.2553 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 3.5300 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 -1.5384 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8936 0.3647 2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 1.7157 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 0.5924 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -3.6328 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 -4.0022 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 -2.9174 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8245 -0.2069 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6664 1.4081 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 -2.6791 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 2.6311 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 49 1 0 0 0 0
4 14 1 0 0 0 0
4 56 1 0 0 0 0
5 15 1 0 0 0 0
5 57 1 0 0 0 0
6 16 1 0 0 0 0
6 58 1 0 0 0 0
7 13 2 0 0 0 0
8 27 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 28 1 0 0 0 0
18 27 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
4.2 InChl
InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1
4.3 InChlKey
TUGWHBZURNWRDG-LNZAMEHWSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCOC3C(C(C(C(O3)CO)O)O)O)C)C(=O)C(C2O)(C)C
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C([C@H]2O)(C)C
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
