3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
-0.4839 -0.3475 1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 2.5724 1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 0.0434 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 1.9305 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -2.6681 1.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -2.3624 -1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 3.9359 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -0.8346 2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7300 -1.9426 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 2.1288 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 0.4356 0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9421 -0.6606 -0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5377 1.1681 1.2795 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9731 -0.3044 -1.3856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4259 1.6009 0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8460 1.1355 0.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5311 1.0912 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -1.4437 0.7566 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7720 -1.5601 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 -1.3606 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1830 -1.2852 -1.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1809 -0.0701 -0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3339 1.5781 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 2.8372 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 0.4308 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 0.7373 2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -0.3693 -2.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6930 -0.3010 -0.6917 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4764 -1.6672 1.7004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9376 -1.0933 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 -1.2610 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 -0.8717 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.4682 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 -1.2261 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 1.0544 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9643 -0.7214 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8520 1.0214 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5784 0.1177 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -1.2891 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 2.0499 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 1.8781 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 1.2817 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -2.1966 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -2.3051 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 0.7190 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 2.4998 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 1.6686 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -0.4007 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 0.8183 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 0.9547 3.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -0.3312 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 1.2991 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -1.4043 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 0.1475 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 0.0977 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3051 -2.7072 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 2.6582 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -1.5264 -3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0094 -1.9908 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6976 -0.2859 -2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -3.4052 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -1.8390 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 -0.7529 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -2.1761 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8460 -1.4806 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 -1.1355 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5662 -1.3044 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2521 2.0365 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 0.6957 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6633 0.1739 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 57 1 0 0 0 0
5 18 1 0 0 0 0
5 61 1 0 0 0 0
6 19 2 0 0 0 0
7 24 2 0 0 0 0
8 29 1 0 0 0 0
8 66 1 0 0 0 0
9 30 2 0 0 0 0
10 35 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 27 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
20 43 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 36 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
4.2 InChl
InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19-,23-,24+,25+,26-,27-,28+/m1/s1
4.3 InChlKey
CUSXWWXXAPEFHY-JCKMOMEFSA-N
4.4 Canonical SMILES
CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C
4.5 lsomeric SMILES
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 挂金灯 |
Franchet Groundcherry |
Physalis alkekengi var. franchetii |
7. 相关靶点
8. 相关疾病
