3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.6195 0.1425 1.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -1.5948 -1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -1.2272 1.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 1.1685 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5710 0.2674 -0.2268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4071 1.4058 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7954 2.3833 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 1.3100 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2045 0.9362 -2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 -1.2002 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 1.7819 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 -2.1522 -0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9867 1.3883 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 2.4437 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 0.1930 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -1.4898 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6249 -0.6366 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -3.5536 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -0.8951 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -0.6711 3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 1.1980 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8123 3.0720 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 2.9888 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 2.1589 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 1.5423 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 0.4423 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 0.8211 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 1.7835 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8326 0.0432 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -2.2413 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 2.2488 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 1.1577 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 2.7279 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 2.7049 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -0.1943 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 0.5383 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -1.3186 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 -3.5422 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -4.2001 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 -4.0112 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -1.0108 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 0.3390 3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -1.1018 3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -1.2963 3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 17 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 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 20 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 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,4E,9R)-3,11,11-trimethyl-8-methylidene-2-oxo-1-bicyclo[7.2.0]undec-4-enyl] acetate
4.2 InChl
InChI=1S/C17H24O3/c1-11-8-6-7-9-12(2)15(19)17(20-13(3)18)14(11)10-16(17,4)5/h7,9,12,14H,1,6,8,10H2,2-5H3/b9-7+/t12-,14-,17-/m1/s1
4.3 InChlKey
RDGNMEAVASISJN-RVECQGGLSA-N
4.4 Canonical SMILES
C[C@@H]1/C=C/CCC(=C)[C@H]2CC([C@@]2(C1=O)OC(=O)C)(C)C
4.5 lsomeric SMILES
-
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
