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
-2.3088 -1.2086 -1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 1.1186 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 0.3764 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 -3.0855 0.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0410 0.8164 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5577 -0.8993 -1.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 1.6582 2.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -2.2684 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 -0.9314 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -0.1661 1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 0.6040 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 0.4023 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3140 -0.5214 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -0.7400 1.3178 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5894 -1.8834 1.1059 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2119 -0.3280 -0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6080 -1.5642 -0.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1528 -0.0625 -1.0925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3302 1.0130 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 1.8659 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9576 -2.4456 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 -0.5059 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 1.4509 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 2.0837 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 2.5558 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 1.6337 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 -2.7481 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 0.7776 -2.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 3.0023 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 0.5189 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9096 -0.8536 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 -1.0289 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -2.0527 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 -1.1529 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -0.7154 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 0.0881 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 -2.7673 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -2.9838 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4446 -2.7632 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -1.0184 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 0.5707 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -0.7367 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 3.0108 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 3.4221 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 0.8159 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 2.1996 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -3.4792 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -3.2391 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -0.2540 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 1.4255 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 0.9409 -3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 2.7421 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 2.9632 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 4.0400 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 0.0864 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 -3.2629 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 0.6094 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 1.1423 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 -3.0346 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 55 1 0 0 0 0
4 15 1 0 0 0 0
4 56 1 0 0 0 0
5 16 1 0 0 0 0
5 57 1 0 0 0 0
6 13 2 0 0 0 0
7 23 1 0 0 0 0
7 58 1 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 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 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 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 27 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 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 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-2,2,5,7-tetramethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
4.2 InChl
InChI=1S/C21H30O8/c1-9-11(10(2)15(23)12-7-21(3,4)19(27)14(9)12)5-6-28-20-18(26)17(25)16(24)13(8-22)29-20/h13,16-18,20,22-26H,5-8H2,1-4H3
4.3 InChlKey
IXDYXCFZRYXQBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCOC3C(C(C(C(O3)CO)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
