3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
1.0067 -1.0750 -2.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -2.6833 1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 0.9329 -2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 2.5929 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 1.7974 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8384 -0.4632 0.6390 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1381 0.5966 -0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3807 -0.2603 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -1.8950 0.1604 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5799 2.0323 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 1.2198 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -1.7860 -0.9473 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3774 0.3817 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 2.1968 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -0.9236 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 0.2050 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 -1.1324 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2568 -0.6434 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 1.2993 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1029 -1.3205 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0573 -0.3982 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 0.9034 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 -0.8183 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 -0.0070 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 -0.7519 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -0.3234 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -2.4293 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 2.3439 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 2.7372 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 1.3963 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 1.4452 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 -2.7656 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 2.0732 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 3.2214 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 -0.9226 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -0.9402 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 -2.2005 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 -1.7145 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -0.1107 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 -0.4052 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -2.3321 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -2.7082 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 -1.8674 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 3.0258 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 2.6436 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 -0.4505 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 -0.0129 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 1.0353 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 0.2701 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 -1.3014 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -1.2104 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
4.2 InChl
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1
4.3 InChlKey
UXVPWKDITRJELA-CLWJZODNSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O
4.5 lsomeric SMILES
CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)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 |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
7. 相关靶点
8. 相关疾病
