3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-2.3829 1.4723 0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 2.1470 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 1.3851 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 2.1472 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -0.2183 -0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6914 -1.0653 -1.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3716 -0.9631 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 0.1038 0.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9348 -1.3749 -0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3764 -1.4327 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -2.1340 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 -0.7840 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -1.2560 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 -2.3208 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 -0.1948 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -2.0182 2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0623 0.0067 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 2.3877 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 -0.9442 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 1.2876 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 3.7690 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 0.6902 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -0.4426 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 -0.0339 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 -2.1011 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 -0.5180 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5914 -2.0757 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 -3.1353 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 -2.2930 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -1.6495 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -0.2326 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -2.9936 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -2.0594 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -2.8840 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 0.5701 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -2.2913 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 -2.9396 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 -1.4172 3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -0.4801 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -1.2108 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -1.8817 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 3.8797 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 3.9566 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 4.5011 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 2.2227 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
4.2 InChl
InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1
4.3 InChlKey
VBBXZFLAYWAXSK-HYJCDKNOSA-N
4.4 Canonical SMILES
CC1CCC(C2=C(CC(C12)OC(=O)C)C)C=C(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)OC(=O)C)C)/C=C(\C)/C(=O)O
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
