3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
-4.5907 -0.5380 -1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 0.0022 -1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9101 -0.6105 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 2.5281 0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9202 0.9868 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 2.2784 -0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 0.8292 2.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6714 -2.4875 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 -0.4678 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5946 2.2059 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 -2.5947 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 -2.4055 1.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6471 -1.9130 -3.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -1.1311 -1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 -0.0023 3.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 -2.0132 4.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 2.3557 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2187 1.1620 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5126 0.9299 -1.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7538 0.8701 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8118 -1.4254 -0.6542 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9864 -0.4347 -1.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6534 -0.1945 -0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8241 -1.1158 -1.7815 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3140 -0.4764 0.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7734 1.0390 -0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7676 1.1982 -1.2540 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8935 -2.2929 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -1.9815 0.5070 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0101 -1.6696 0.8070 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1635 -0.6404 -3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 -2.2402 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -2.3700 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 -1.7028 2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -1.9363 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 2.7897 -2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -2.0763 2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -2.9580 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 3.9482 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 -1.2868 3.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -3.4972 -1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 3.5236 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 3.0773 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 3.5774 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 0.5513 4.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 2.6851 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4532 3.1852 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 2.7390 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8870 0.5628 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0577 1.7309 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 1.6760 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -1.7581 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5099 -1.2501 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4087 -0.0139 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 -0.8909 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 -1.2806 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2539 0.9859 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 1.4356 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 -3.1882 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -2.0744 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 -2.6026 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 -0.6079 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 0.1111 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 -0.5987 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 -2.1044 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 -3.4607 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9175 3.0870 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3321 0.2711 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 0.1177 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 -2.2040 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7291 -0.6119 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0645 2.2719 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 1.9948 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 3.1555 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 -2.1566 3.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -3.2104 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 -2.0202 -4.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 4.7410 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 4.3913 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5862 -4.3593 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -3.8408 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 -2.7371 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 3.0282 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 3.9240 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 -0.1016 4.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 1.5165 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 0.7067 4.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 2.3363 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 3.2369 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 2.4469 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 67 1 0 0 0 0
5 19 1 0 0 0 0
5 68 1 0 0 0 0
6 27 1 0 0 0 0
6 36 1 0 0 0 0
7 20 1 0 0 0 0
7 69 1 0 0 0 0
8 21 1 0 0 0 0
8 70 1 0 0 0 0
9 23 1 0 0 0 0
9 71 1 0 0 0 0
10 26 1 0 0 0 0
10 72 1 0 0 0 0
11 28 1 0 0 0 0
11 35 1 0 0 0 0
12 29 1 0 0 0 0
12 37 1 0 0 0 0
13 31 1 0 0 0 0
13 77 1 0 0 0 0
14 35 2 0 0 0 0
15 40 1 0 0 0 0
15 45 1 0 0 0 0
16 40 2 0 0 0 0
17 48 1 0 0 0 0
17 90 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 31 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 38 2 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 37 2 0 0 0 0
34 40 1 0 0 0 0
36 39 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
38 41 1 0 0 0 0
38 76 1 0 0 0 0
39 42 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 46 1 0 0 0 0
43 83 1 0 0 0 0
44 47 2 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
46 48 2 0 0 0 0
46 88 1 0 0 0 0
47 48 1 0 0 0 0
47 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
4.2 InChl
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
4.3 InChlKey
STKUCSFEBXPTAY-GSUVRYNNSA-N
4.4 Canonical SMILES
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O
4.5 lsomeric SMILES
C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)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 |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
| 黄蒿 |
Virg ate Wormwood |
Artemisia scoparia [Syn. Artemisia capillaris var. |
7. 相关靶点
8. 相关疾病
