3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.2452 -2.4139 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 1.6179 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 1.3264 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 -1.1830 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5264 -1.5670 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.3088 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 -2.0388 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 -0.6623 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -1.5084 1.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8507 1.2210 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 -0.1543 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 0.6876 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 -1.6056 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 0.7884 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 0.2904 -0.2373 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6854 2.6925 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 0.9489 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 1.2515 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 -1.5016 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 -2.6097 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -3.0921 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -1.9804 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -0.8998 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7002 -0.8026 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -0.8802 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -1.3537 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 -2.5542 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 1.7438 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6988 -0.5561 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8247 3.2702 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 2.9483 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 3.0303 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 0.2626 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 1.8547 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 0.8155 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 1.4734 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 2.2072 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 0.5180 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 29 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 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-3-[(2S)-1-hydroxypropan-2-yl]-5,8a-dimethyl-7,8-dihydro-1H-naphthalene-2,6-dione
4.2 InChl
InChI=1S/C15H20O3/c1-9(8-16)11-6-12-10(2)13(17)4-5-15(12,3)7-14(11)18/h6,9,16H,4-5,7-8H2,1-3H3/t9-,15-/m1/s1
4.3 InChlKey
UBQKBHXTSDYLCX-RFAUZJTJSA-N
4.4 Canonical SMILES
CC1=C2C=C(C(=O)C[C@]2(CCC1=O)C)[C@H](C)CO
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
