3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.1724 1.0806 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -1.0737 -1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1497 -0.2897 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 1.4858 -1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 -0.4277 0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0758 0.0734 0.9000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4243 -0.6513 0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4653 0.2269 0.6951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7551 -1.9736 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 1.6169 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 -2.1815 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -2.6835 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 -0.0499 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 2.2530 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 1.7490 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -0.2849 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 -0.2759 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -0.2709 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9740 0.2056 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 2.6145 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 -0.2870 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 1.5816 -2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -1.3896 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0242 0.4264 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 -1.4746 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8526 -0.2079 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -0.0794 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -2.2505 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 -2.3746 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 1.9614 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 2.0310 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 -2.7075 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0577 -2.4792 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 -3.7588 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 -2.5833 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 -0.3965 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 -0.5067 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 1.0296 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 2.0152 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 3.3442 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 0.0249 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 -1.3797 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 0.7788 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 -0.8531 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1829 -0.4919 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8776 -0.1890 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 1.2852 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 2.3175 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 3.6845 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 1.3480 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 2.6678 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 1.1612 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -2.1318 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 -1.4676 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -2.3515 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 18 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 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 20 2 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
4.2 InChl
InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
4.3 InChlKey
WTKBZJAWPZXKJU-NLEAXPPASA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC
4.5 lsomeric SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC
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 |
| 白薇 |
Blackend Swallowwort Root |
Radix cynchi atrati |
| 柏子仁 |
seed of Chinese Arborvitae |
Semen Biotae |
| 蓖麻子 |
Castor Seed |
Semen Ricini |
| 侧柏叶 |
leafy twigs of Oriental Arborvitae |
Cacumen et Folium Biotae |
| 红松 |
Korean Pine |
Pinus koraiensis |
| 台湾果松 |
Masters Pine |
Pinus armandii var. mastersiana |
| 西伯利亚红松 |
Siberian Stone Pine |
Pinus sibirica |
7. 相关靶点
8. 相关疾病
