3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.3287 2.5907 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -0.7469 -2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 1.2595 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1491 0.1334 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6232 -0.3269 0.3445 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2853 1.6933 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4639 0.6361 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7934 1.9816 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6736 -0.2713 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.7895 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4784 -0.5152 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -0.0914 1.2265 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5012 2.3289 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -0.7872 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -0.5518 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 -2.7123 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -2.0689 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 -0.7622 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 -0.1259 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0444 2.1847 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 0.6505 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 0.3733 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 2.6670 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 0.3083 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -1.3051 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.0365 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6570 -0.6928 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 1.9590 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 3.4154 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5747 2.1488 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 -1.1413 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -3.7405 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 -2.7731 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -2.4632 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 -1.7854 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -1.5326 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6542 -3.1353 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 2.7377 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 1.4791 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 -1.5163 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -1.1034 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 0.1721 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 18 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 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,5S,7R)-2,7-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one
4.2 InChl
InChI=1S/C15H24O3/c1-8(2)11-6-12(16)10(4)15(11)7-13(17)9(3)5-14(15)18/h5,8,10-13,16-17H,6-7H2,1-4H3/t10-,11-,12+,13-,15-/m1/s1
4.3 InChlKey
VXNBSBUJKPFQKE-ZHZXCYKASA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](C[C@@H]([C@@]12C[C@H](C(=CC2=O)C)O)C(C)C)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
