3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.7563 1.7422 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 1.1136 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 0.9005 -2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 1.3128 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 -0.9026 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 1.0019 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8067 1.0206 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1692 -0.1244 0.9928 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8448 -1.5099 0.7707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0238 -0.3112 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 2.2891 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -1.4082 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -2.1675 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 1.0032 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 -0.2400 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -2.6739 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 -3.3041 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 0.4949 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 1.5692 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 0.1939 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 1.9834 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 0.1349 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -2.1839 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 -0.2270 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -0.5846 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1371 2.2390 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 3.1858 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -2.3551 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -1.1420 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 -1.4701 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -0.9818 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 -3.1162 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -1.8968 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -3.4552 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5679 -4.0087 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 -2.9467 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -3.8780 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 1.8592 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 2.4832 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 1.1555 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 40 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
4.2 InChl
InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11+,12-,15-/m1/s1
4.3 InChlKey
JESMSCGUTIEROV-NWJSVONSSA-N
4.4 Canonical SMILES
CC(C)[C@H]1CC[C@@]2(CO2)[C@@H]3[C@H]1C=C(COC3=O)C(=O)O
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
