3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-3.0595 2.2685 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -0.1097 -1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.7410 -0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6295 -0.6394 0.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7765 0.1831 0.4994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1342 1.8469 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -0.9328 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5320 1.0339 0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3268 1.5557 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -1.7278 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 -0.0901 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 -0.1070 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 0.7595 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 -1.4562 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -1.4747 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 0.9897 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 -2.8405 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -0.5720 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 0.2067 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 1.9609 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 2.8167 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -1.8809 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -1.0797 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 1.1424 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 1.6424 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 2.3534 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8037 -0.1109 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 0.1310 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 0.0212 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 1.7413 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 0.5477 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 -2.2278 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 -1.4912 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 -1.6157 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 -1.5873 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 -2.2979 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0080 1.9358 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 0.7159 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 1.1597 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 2.4063 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4113 -3.0593 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -3.5699 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -0.3045 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 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
10 14 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3
4.3 InChlKey
MQOLOUZWNJHZLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCC(CC1C(=C)CCC2O)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
