3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-1.7293 -0.6570 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 2.9352 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 0.8536 1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 0.4878 -2.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 -0.0298 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 -1.8196 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 -0.2759 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 1.7390 0.7691 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2379 1.9725 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 0.5688 -0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2549 0.4094 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 3.2064 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 2.1451 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 0.3776 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 0.2973 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 0.1492 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 0.2304 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 0.1180 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4933 -1.7754 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 0.0263 1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 -2.9619 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 -0.1129 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 -0.1485 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 1.8028 -3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -3.7251 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -3.2651 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -2.5482 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 1.5591 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 0.6970 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 4.1369 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 3.2853 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 3.1255 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9844 2.3716 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 2.9517 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 1.2202 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 0.3098 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 3.5781 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 0.7336 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 0.2026 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 0.0499 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 -0.2048 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 1.7308 -4.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 2.2393 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6009 2.4485 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 -4.5882 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 -4.0902 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -3.0790 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 -4.1297 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -3.2410 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -1.6892 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1278 -2.1889 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1
4.3 InChlKey
BAHUBXAYVOCLNA-FNYRBRLGSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C(C(C)(C)O)O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)[C@H](C(C)(C)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 |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 独活 |
Doubleteeth Pubescent Angelica Root |
Radix Angelicae Pubescentis |
7. 相关靶点
8. 相关疾病
