3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
0.8591 1.6839 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4141 -0.3810 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 0.1971 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 4.3991 0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 5.7142 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 -2.4338 0.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 -4.3894 -0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -3.5191 0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 1.6547 -0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 4.4654 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 0.6316 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4277 -2.0625 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 -0.1701 -1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 -2.4236 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 2.3444 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0866 3.7189 0.5730 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9158 4.5552 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7320 -2.1200 -0.0498 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8189 -3.1319 0.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1506 -0.6973 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1890 -2.6767 -0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3922 3.7651 0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4625 -1.2268 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1994 1.4493 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 2.3773 -0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7720 -0.7125 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 0.3791 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 -0.2487 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6503 -1.3011 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 -0.0286 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 0.5499 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -1.6270 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -1.4104 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 -2.2080 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5196 0.1910 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3564 0.7936 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6022 -1.8677 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2131 -1.5784 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -2.6554 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 2.4368 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 3.6106 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 4.9221 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -2.1826 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 -3.3133 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 -0.6008 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 -2.7831 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 3.6837 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5211 -1.1278 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 1.9053 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 1.2933 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 2.4545 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 -0.7274 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6269 -1.3021 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 4.4879 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 5.4211 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -2.3815 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4770 -4.2572 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1737 -3.4215 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 4.5475 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7888 0.9396 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 1.6260 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1875 -3.2841 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4192 0.7978 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2909 1.8663 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7262 -2.9500 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5923 -1.4007 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1968 -1.7189 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3304 -2.6556 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5254 -1.2197 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1858 -1.0985 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 -3.3450 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 -3.1135 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -1.7214 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 19 1 0 0 0 0
7 57 1 0 0 0 0
8 21 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
10 22 1 0 0 0 0
10 59 1 0 0 0 0
11 26 1 0 0 0 0
11 60 1 0 0 0 0
12 29 1 0 0 0 0
12 33 1 0 0 0 0
13 27 2 0 0 0 0
14 32 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 22 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
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 35 1 0 0 0 0
29 37 1 0 0 0 0
29 38 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
31 61 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate
4.2 InChl
InChI=1S/C25H34O14/c1-25(2)5-4-10-6-11(13(34-3)7-12(10)39-25)22(33)38-24-21(32)19(30)17(28)15(37-24)9-35-23-20(31)18(29)16(27)14(8-26)36-23/h4-7,14-21,23-24,26-32H,8-9H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21-,23-,24+/m1/s1
4.3 InChlKey
BKABLXWGRDWHDB-GWOWOUNZSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C
4.5 lsomeric SMILES
CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 马齿苋 |
all-grass of Purslane |
Herba Portulacae |
| 秦艽 |
root of Largeleaf Gentian |
Radix Gentiae macrophyllae |
7. 相关靶点
8. 相关疾病
