3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
2.9207 0.1823 -0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 1.5493 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 2.2881 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 2.9222 0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8999 0.6001 0.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 -2.1191 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 -1.7788 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 3.7899 0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 -2.3292 1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -3.1149 -2.8485 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -3.2130 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 2.1630 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1253 1.8205 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 0.9781 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 3.4127 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 1.6442 -0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2940 1.4906 -0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2875 1.3006 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5001 0.5534 0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9559 -0.8307 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8790 2.6749 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -0.8431 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7439 3.6258 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 3.0055 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 0.5800 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 2.4956 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 2.9997 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -2.3207 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 -2.2267 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 -2.6187 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 -2.4334 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -2.8259 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 -2.7320 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 -2.9458 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -2.5305 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -2.8226 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 -2.3913 3.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5649 2.3852 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 0.0852 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 0.7179 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 4.3039 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 3.3695 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1735 1.5882 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.6350 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 0.5484 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1541 1.2156 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 0.7522 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3382 -1.1588 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -0.6957 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 4.6027 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8952 3.3507 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0866 2.7287 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 3.8470 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 0.4283 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 0.6663 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 -0.3371 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 3.5336 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 2.3154 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1856 1.3186 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 3.5881 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 0.4041 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3808 -1.7441 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -2.0119 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -2.6888 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 -2.9728 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 -3.2311 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -3.1178 3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 -1.3860 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -2.5562 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 59 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 16 1 0 0 0 0
4 60 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 62 1 0 0 0 0
8 27 2 0 0 0 0
9 31 1 0 0 0 0
9 35 1 0 0 0 0
10 32 1 0 0 0 0
10 66 1 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 23 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 26 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
4.2 InChl
InChI=1S/C26H32O11/c1-12-8-16(27)20-17(28)9-15(10-18(20)35-12)36-25-23(31)22(30)21(29)19(37-25)11-34-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,19,21-23,25,28-31,33H,5-7,11H2,1-3H3/t14-,19+,21+,22-,23+,25+/m0/s1
4.3 InChlKey
OUBDJJFZUQGQLU-ZHFYLPRNSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC[C@@H](CC4)C(C)(C)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 腊梅花 |
Wintersweet Bud |
Chimonanthus fragrans [Syn. Chimonanthus praecox] |
| 美国夏腊梅 |
Carolina Allspice |
Calycanthus floridus |
7. 相关靶点
8. 相关疾病
