3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.1787 1.3804 0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 -1.2113 -0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5156 -0.3021 -0.7463 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0420 -0.5331 -0.2137 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5056 1.0765 -0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0473 0.9962 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7772 -1.6995 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 -1.4089 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -0.9404 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 1.4667 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 0.1988 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7382 1.0806 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 -2.4030 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 1.6655 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 -0.3265 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 0.9600 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 -0.1187 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 -0.8160 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 1.8323 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -1.0965 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 -2.7471 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 -2.2994 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 -0.9045 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -1.7289 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -1.4138 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 1.0760 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8137 2.5570 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1085 2.0968 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 0.6472 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 -2.0690 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 -3.0147 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 -3.0651 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1926 2.7569 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 1.3767 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 1.3997 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 -1.0083 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 0.4964 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 -0.8747 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9909 1.8294 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 0.3159 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 1.3194 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 1.0633 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6,6,7b-tetramethyl-1,2,2a,4,4a,5,7,7a-octahydrocyclobuta[e]inden-3-ol
4.2 InChl
InChI=1S/C15H26O/c1-13(2)7-10-8-15(4,16)12-5-6-14(12,3)11(10)9-13/h10-12,16H,5-9H2,1-4H3
4.3 InChlKey
SXKCPXHMCBVTNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2CC(C3CCC3(C2C1)C)(C)O)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
