3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.7903 1.2290 -1.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 1.2454 1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 -1.5320 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 2.0745 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2694 -1.3115 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 -1.7107 -1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -1.3616 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1663 -0.4914 0.8945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3048 -0.4957 -0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8312 0.9612 -0.6013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5440 -0.9882 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 0.9468 0.7189 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8019 -1.5323 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 2.0481 -0.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9911 -0.6398 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -0.9557 -2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 1.7794 -0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1133 0.3457 -0.2304 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1460 -2.1060 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 0.0715 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 3.4596 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 0.0444 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 -1.0807 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -2.3323 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9943 -0.8403 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 1.6691 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 -2.5681 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 -0.9296 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 2.0531 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 -1.9709 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 -0.3042 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 -0.9727 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 2.4666 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 0.2278 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 -1.7088 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 -2.5779 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -2.8904 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 0.5644 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 0.8448 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4707 -0.3776 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 2.0382 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 1.2713 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 3.5664 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 4.2029 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 3.7257 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 -0.2082 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 0.9238 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 1.3848 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8146 -2.0417 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 48 1 0 0 0 0
5 23 1 0 0 0 0
5 49 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 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
4. 国际命名与标识
4.1 IUPAC Name
2-[(2aS,2bR,4S,5S,6R,6aS,7S,7aS)-5,6a,7-trihydroxy-1,1,2b,6-tetramethyl-3-oxo-2a,4,5,6,7,7a-hexahydro-2H-cyclobuta[a]inden-4-yl]acetic acid
4.2 InChl
InChI=1S/C17H26O6/c1-7-12(20)8(5-10(18)19)13(21)16(4)9-6-15(2,3)11(9)14(22)17(7,16)23/h7-9,11-12,14,20,22-23H,5-6H2,1-4H3,(H,18,19)/t7-,8+,9+,11-,12+,14+,16+,17-/m1/s1
4.3 InChlKey
JHOUFUCDPNTHAV-SKGWGRBWSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@@H](C(=O)[C@]2([C@@]1([C@H]([C@H]3[C@@H]2CC3(C)C)O)O)C)CC(=O)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
