3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
1.0128 0.5175 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 2.0933 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3323 -0.2433 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -1.9248 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 2.1102 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 0.1523 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 0.6798 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2960 0.1070 -0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0491 -1.1481 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 1.1483 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 -0.0550 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 1.0241 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 0.0213 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 1.3298 -1.0015 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3848 0.9106 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 2.2404 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 0.4760 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 -0.8435 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3337 0.6665 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 1.7114 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 -0.4716 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6758 0.0434 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 -0.7077 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4556 -0.9646 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 -1.9934 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9400 -2.7989 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 -4.0809 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 1.7573 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -0.8681 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 -1.9167 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 -1.0156 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 -1.5483 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 1.2898 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 2.1343 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 0.8025 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -0.7204 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 1.9161 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 1.7164 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 0.3326 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 1.3725 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 3.2766 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 2.1839 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 0.0536 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -0.9156 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 -1.2814 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8895 -0.5798 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 0.8379 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3496 -0.1668 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3508 -1.1045 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3558 -0.3748 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5524 -1.9290 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 -2.4562 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 -2.3738 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 -4.6418 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -4.5962 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1
4.3 InChlKey
VJFUPGQZSXIULQ-XIGJTORUSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C
4.5 lsomeric SMILES
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C\C=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
