3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-2.1609 1.4445 -2.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 0.5281 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 -0.4979 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 -0.3082 -0.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1499 -1.6966 -0.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9110 0.3295 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 0.7480 -1.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2406 -0.4174 0.9518 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9746 -2.5419 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 -1.8562 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 1.7361 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 1.4535 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 -1.6702 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 -0.4000 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 2.3439 1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 0.0980 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0871 0.7135 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -0.0067 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -0.4454 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -2.1914 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 0.3339 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 0.0339 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 -2.7458 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 -3.5187 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 -1.8317 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 -2.4744 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 1.5353 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 2.7753 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -1.1537 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -1.1755 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -2.6906 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -0.8450 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 2.3359 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 3.3719 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 2.0483 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 0.8056 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3772 1.7586 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 0.1729 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 0.7069 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 0.4708 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 18 1 0 0 0 0
2 40 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1
4.3 InChlKey
XJNQXTISSHEQKD-UNXUOHHUSA-N
4.4 Canonical SMILES
CC1CCC(C2=C(CC(C12)O)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)O)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
