3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.7100 1.1569 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 2.9795 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 -1.0195 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 -0.7542 -0.8251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9711 0.7508 -0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9938 -0.9235 -0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4512 -0.7303 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 -1.5026 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 0.7241 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 0.0049 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 1.8152 -0.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7745 -2.0890 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3516 1.2731 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 -1.0203 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 -0.7352 -2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 -1.0514 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 -1.0350 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 2.1566 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 -1.1536 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 -1.4888 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3594 -2.5531 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 1.4159 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 1.0065 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 2.1547 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -2.7399 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -2.7218 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -1.5501 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 0.2072 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5746 -0.7322 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 -0.4396 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -2.1036 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 -0.8720 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -0.8253 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8154 -0.4268 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -2.0896 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 1.0857 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 3.0593 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 1.6568 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 2.4529 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 3.3053 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 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
17 35 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4a-dihydroxy-3,6,6,7b-tetramethyl-4,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-one
4.2 InChl
InChI=1S/C15H22O3/c1-8-11-9(16)5-14(11,4)10-6-13(2,3)7-15(10,18)12(8)17/h10,12,17-18H,5-7H2,1-4H3
4.3 InChlKey
RRRONDJVEDNVCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=O)CC2(C3CC(CC3(C1O)O)(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
