3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-0.7181 -1.2673 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 1.0880 -0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -5.2965 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3528 -3.6036 -1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 0.4404 -1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 0.9355 0.7024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6951 0.9599 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3769 0.1338 0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1555 1.5041 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 0.2483 1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 0.0912 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0483 1.6128 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 1.2941 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 0.0722 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 0.6514 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 2.3783 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -2.1437 0.6990 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3418 -1.2578 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 1.2923 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3644 2.9975 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1401 0.7158 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 0.4637 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 -3.1310 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -2.9409 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 -3.9901 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 1.0059 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 1.7449 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9053 1.1262 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 3.2105 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8185 -0.3360 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -0.1017 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 0.8125 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 -0.7460 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 0.0764 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 0.9441 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 2.7047 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 1.3049 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 2.1694 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6634 1.1986 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1488 -0.8194 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 -0.1116 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8470 2.9475 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 2.3695 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1931 2.9483 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2014 -1.2066 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7322 -1.6253 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 1.6491 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6414 3.6381 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 3.1904 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 3.3286 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 -0.3572 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1720 1.0569 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 0.8447 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8533 0.9123 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -0.5986 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -3.7618 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -2.6211 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -3.3336 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -2.3135 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -3.7723 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 -5.8873 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 1.6699 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5403 1.2009 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4058 1.6911 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 3.3189 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 3.6564 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 3.7895 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1757 -0.4536 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 -0.9714 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8146 -0.7092 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 61 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2'R,4aR,8R,8aR)-2',4,4,8a-tetramethyl-7-[[(2R)-2-methylbutanoyl]oxymethyl]spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
4.2 InChl
InChI=1S/C25H40O5/c1-7-17(2)21(28)29-16-18-9-10-19-22(3,4)11-8-12-24(19,6)25(18)14-13-23(5,30-25)15-20(26)27/h9,17,19H,7-8,10-16H2,1-6H3,(H,26,27)/t17-,19-,23-,24-,25+/m1/s1
4.3 InChlKey
BXQDNZTUHVQBRI-XNZJAYFFSA-N
4.4 Canonical SMILES
CC[C@@H](C)C(=O)OCC1=CC[C@H]2[C@]([C@]13CC[C@](O3)(C)CC(=O)O)(CCCC2(C)C)C
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
