3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 62 0 1 0 0 0 0 0999 V2000
-2.9458 2.2914 -0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 2.2909 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 4.3481 -0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 4.3483 0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 -1.5382 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 -1.5383 -1.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 -1.7157 -0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3430 -1.7157 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 -3.0529 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0943 -3.0535 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 1.2298 0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5281 1.2292 -0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6982 2.7486 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6983 2.7482 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8244 0.3805 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 0.3799 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 3.2214 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 3.2212 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 0.9428 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 0.9423 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -0.9663 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -0.9670 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1372 0.1862 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 0.1859 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -1.7527 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 -1.7531 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -1.1339 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 -1.1342 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 0.4112 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 0.4115 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1139 -0.7716 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 -0.7713 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7319 -1.4336 2.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 -1.4337 -2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -3.3923 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -3.3935 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 1.0519 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 1.0510 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 3.3005 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 3.2994 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 1.3231 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 1.3236 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1107 -1.0872 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1123 -1.0867 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -2.1803 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0089 -0.4348 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -1.6356 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 -0.4353 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -1.6344 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -2.1813 -3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0348 -3.6116 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -2.5947 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 -4.2948 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 -3.6130 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -2.5962 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 -4.2960 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
6 22 1 0 0 0 0
6 34 1 0 0 0 0
7 27 1 0 0 0 0
7 31 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 25 1 0 0 0 0
9 35 1 0 0 0 0
10 26 1 0 0 0 0
10 36 1 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
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 28 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
29 31 2 0 0 0 0
29 41 1 0 0 0 0
30 32 2 0 0 0 0
30 42 1 0 0 0 0
31 43 1 0 0 0 0
32 44 1 0 0 0 0
33 45 1 0 0 0 0
33 46 1 0 0 0 0
33 47 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione
4.2 InChl
InChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3
4.3 InChlKey
LRROJPIKHKKOOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC
4.5 lsomeric SMILES
-
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 |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 大叶帽柱木 |
Abura Mitragyna |
Mitragyna macrophylla |
| 丽江前胡 |
Likiang Hogfennel |
Peucedanum govanianum var. bicolo |
| 走马芹 |
Paucivitat Cowparsnip |
Heracleum moellendorffii var. paucivitatum |
7. 相关靶点
8. 相关疾病
