3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-2.3361 0.9838 0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 -0.1564 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 -2.4462 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7023 -2.6053 -0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 -0.1502 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 -2.5204 -1.7416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 2.9362 0.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 3.3605 -0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.6631 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5985 -0.6956 -0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6717 0.5515 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 0.6490 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 -1.4276 0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8118 -1.4792 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6793 -0.2141 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4599 -0.1265 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6149 -1.9452 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -0.5790 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7185 1.0004 -0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0418 -1.1272 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 0.6224 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 1.8497 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 1.8108 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 2.3715 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.4444 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 0.4188 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 0.6690 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 -1.4188 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 -1.8129 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -0.3288 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4642 0.0514 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 -1.9581 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 -2.0176 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 -2.8438 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -0.5542 2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 0.3128 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -1.4513 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 0.8878 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 -0.6154 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -0.9384 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3801 0.1960 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 1.6370 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 2.7606 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 2.5615 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3298 2.4646 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 -2.1863 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -2.6312 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 -0.2939 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 -2.7788 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 4.2242 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 49 1 0 0 0 0
7 22 2 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 22 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 21 1 0 0 0 0
12 23 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-(hydroxymethyl)-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C16H26O8/c1-16(2)4-9(19)3-8(10(16)5-17)7-23-15-14(22)13(21)12(20)11(6-18)24-15/h3,10-15,17-18,20-22H,4-7H2,1-2H3/t10-,11-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
XBRXLXOCHNGHBC-PLJUSGQGSA-N
4.4 Canonical SMILES
CC1(CC(=O)C=C(C1CO)COC2C(C(C(C(O2)CO)O)O)O)C
4.5 lsomeric SMILES
CC1(CC(=O)C=C([C@H]1CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)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
