3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
1.6178 0.6405 -1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 1.2906 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -0.4358 2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 -0.0697 -1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 -0.7737 -0.2167 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5407 0.4471 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1312 -0.8137 1.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3915 0.0664 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9409 -0.0574 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 1.4437 0.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5729 -1.9339 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 1.8054 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -1.5341 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 2.1898 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 -0.5018 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 -3.3314 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3122 2.8249 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 0.2267 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -1.4837 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -0.8816 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -1.8461 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 0.1891 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 0.1576 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7366 0.3468 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 2.0983 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -2.1897 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 3.2085 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 0.8959 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -3.6832 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 -4.0196 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 -3.3907 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 2.5429 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 3.8266 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 2.9061 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 -0.5519 3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -1.9906 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 -1.8057 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 35 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5aR,8aS,9S,9aS)-5a,9-dihydroxy-5,8-dimethyl-1-methylidene-6,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H18O4/c1-7-4-5-15(18)8(2)6-10-11(13(16)12(7)15)9(3)14(17)19-10/h4,6,10-13,16,18H,3,5H2,1-2H3/t10-,11-,12+,13+,15+/m1/s1
4.3 InChlKey
HPZSJCMRNTUWNN-BIGJJFBESA-N
4.4 Canonical SMILES
CC1=CC[C@]2([C@@H]1[C@H]([C@H]3[C@@H](C=C2C)OC(=O)C3=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
