3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 71 0 1 0 0 0 0 0999 V2000
-2.0612 1.8619 1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 -0.8532 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 1.2502 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 3.3330 1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 -1.6283 1.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2457 2.8122 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 3.4282 -0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 -3.6942 0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7167 -3.0584 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 1.0996 0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1417 0.9685 0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7168 -0.2829 -0.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1755 -0.1460 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2837 -0.4234 -0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1400 2.4102 0.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8104 0.8787 -0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0503 -1.5859 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9118 2.2656 0.2673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5461 -1.3999 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 -1.3961 -1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6777 0.0368 0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2891 0.7934 2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 0.5713 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 2.0569 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -0.7713 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -0.2530 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5333 2.4156 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0965 -2.7956 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5903 -1.1437 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5204 1.2721 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 0.8685 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -2.7645 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 -1.3803 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 -2.1845 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0005 -2.5617 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 -0.0670 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 3.3043 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.0638 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -2.1382 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -2.2432 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 2.5869 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 -2.3099 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -1.3538 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -1.4382 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 0.1932 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 0.8922 2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 1.5591 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -0.1723 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 0.1329 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 -1.2746 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 -0.2163 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5746 -1.1956 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6807 0.5590 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 -3.4105 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 -3.2740 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5069 0.9806 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 0.9795 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 2.3616 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 0.4704 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2914 0.4041 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 1.9441 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 4.1375 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3733 -0.7753 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -2.4434 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6825 -3.1508 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 62 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 24 2 0 0 0 0
7 27 2 0 0 0 0
8 32 2 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
15 37 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 28 1 0 0 0 0
20 44 1 0 0 0 0
21 29 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 33 1 0 0 0 0
29 34 2 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
4.2 InChl
InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1
4.3 InChlKey
YZMKFMIZNSOPSN-XGTMLCIVSA-N
4.4 Canonical SMILES
CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)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 |
| 白鲜皮 |
Dictamni Cortex |
- |
| 秦艽 |
root of Largeleaf Gentian |
Radix Gentiae macrophyllae |
| 三七 |
Sanchi |
Radix Notoginseng |
| 吴茱萸 |
Medicil Evodia Fruit |
Fructus Evodiae |
7. 相关靶点
8. 相关疾病
