3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-3.7049 2.0947 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 1.5974 1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 0.2614 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6481 -1.0224 -0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0860 -0.0095 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0191 -1.8571 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 1.3554 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 -0.8358 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 -2.1243 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 -0.6721 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 1.8002 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 -1.8745 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 0.6480 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -0.5719 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 1.3012 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 -1.6923 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 0.9252 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 -1.4094 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 0.2161 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4804 0.8584 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 1.1083 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 0.6669 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -1.3433 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -2.8246 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 0.9894 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 2.2485 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -1.0857 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -0.2571 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8648 -2.8020 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -2.6481 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 2.5362 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 2.2960 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 -2.7878 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -2.2149 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 -1.3055 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.1535 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 -1.6587 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 -0.3760 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 -2.7353 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 1.9576 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 -2.2288 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 2.9397 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6505 -0.7207 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 1.8433 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 0.9871 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 0.2259 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.6559 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6387 1.2392 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 2.1032 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 13 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
12 36 1 0 0 0 0
13 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m0/s1
4.3 InChlKey
NFWKVWVWBFBAOV-DFQSSKMNSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
4.5 lsomeric SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2)(C)C(=O)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
7. 相关靶点
8. 相关疾病
