3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
3.2924 0.4640 -2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8623 -0.1986 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 0.6283 0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 0.1688 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4276 -0.2971 -0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6848 0.5695 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1120 1.6875 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 -0.6450 -0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6415 -1.8178 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 2.0695 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0877 2.5247 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 -0.0804 2.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -2.6214 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -2.1474 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 0.3248 1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 0.2284 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -0.2003 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -3.0220 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3365 0.3165 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 0.7390 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5953 1.3089 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -0.1699 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 2.0668 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 1.8552 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -0.4556 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 -2.0734 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -2.1351 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 2.3216 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2078 2.6807 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 2.4954 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 3.5749 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7248 0.5005 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 0.2167 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 -1.1305 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -3.6851 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -2.5190 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 0.6743 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2768 0.8637 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -0.7342 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 -0.3085 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 -2.7280 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -4.0764 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 0.4404 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 0.2493 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4081 0.6064 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 1.4888 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0017 2.2640 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18+/m1/s1
4.3 InChlKey
BQLIBSZGTNAGNT-ZRDMDAGASA-N
4.4 Canonical SMILES
CC(=O)C=CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
4.5 lsomeric SMILES
CC(=O)/C=C/[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(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
