3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-1.6688 -3.3378 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 0.7732 0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 1.5574 0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 -0.2160 -0.3395 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2963 0.7473 -0.9685 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7157 0.4495 0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0642 1.9586 0.0048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3307 1.6187 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 2.6171 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 -1.4711 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 -0.0369 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 -0.6149 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 1.2156 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 0.9744 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -2.5077 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 3.0533 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 -1.9288 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -0.5332 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -0.1636 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 -1.2720 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0257 -0.7857 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -2.7357 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 0.6385 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 -0.5844 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 1.6226 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2253 2.1671 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 1.2266 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1475 3.3975 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 3.1316 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3040 -1.2085 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 -1.9558 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 0.6004 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 -0.8718 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 1.6450 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9776 0.3886 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 1.9938 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 1.7748 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 0.1840 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5638 1.3960 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -3.1874 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 -3.1183 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 3.5842 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 3.7975 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 2.6580 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 -2.6500 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 0.2385 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -1.2474 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 0.5685 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1735 -0.9958 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 0.2861 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 -1.4413 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -3.2656 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9397 1.7030 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 23 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12+/t15-,17+,19+,20+/m1/s1
4.3 InChlKey
LUZARHTWSOXFLP-HEZUFYQYSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C=O)CCC=C2C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C\C(=O)O)/C=O)CCC=C2C)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
