3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.5208 0.9214 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -2.6180 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 -1.7291 0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 3.0010 1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 0.5394 1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6797 0.8050 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 -4.0901 0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0739 -1.4587 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 3.1951 -1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 -1.7660 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 3.0997 -0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2268 -1.5253 -0.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1070 -0.2143 -0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7369 -1.7459 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -0.4831 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 0.7609 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 0.0584 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 -0.5380 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 1.9284 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 0.1753 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 0.1910 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 0.6295 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 1.8619 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 0.4264 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 0.4417 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -3.8511 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 0.5596 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8975 -4.8975 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 -2.0997 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 3.6068 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 -3.4168 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 -0.6741 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0123 2.1691 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 4.8486 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5808 -0.4448 3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5029 2.3334 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -1.4789 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 -0.2710 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -2.5020 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -2.0985 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 2.8918 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 0.0854 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 0.1014 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 0.5779 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 0.5434 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 -5.8808 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -4.7044 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 -4.9006 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 -4.1889 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2746 -3.6942 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5689 -3.3322 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6727 4.5906 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3838 5.3146 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 5.5569 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 0.2400 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 -1.3962 3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 -0.0403 4.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9041 1.8776 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7506 3.3986 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9440 1.8754 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 26 2 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
4.2 InChl
InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1
4.3 InChlKey
BKYWAYNSDFXIPL-LOSJGSFVSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)OC1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=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 |
| 白扁豆 |
White Hyacinth Bean |
Semen Lablab Album |
| 白果 |
Ginkgo seed |
Semen Ginkgo |
| 茺蔚子 |
Motherwort Fruit |
Fructus Leonuri |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 唐古特大黄 |
Tangut Rhubarb |
Rheum tanguticum |
| 掌叶大黄 |
Sorrel Rhubarb |
Rheum palmatum |
7. 相关靶点
8. 相关疾病
