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
-1.5061 -2.4874 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 0.3103 1.1078 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3170 -1.2702 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4303 0.8653 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 -0.2243 -1.0425 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6332 -1.1983 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 -0.7422 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1569 0.3829 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 2.2864 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 0.9839 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1377 -0.8831 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 -0.2901 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -1.1813 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 1.0454 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 -0.7408 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 1.4861 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 0.5930 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 1.0643 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 0.7360 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -2.2706 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 0.2164 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 -1.4960 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -1.7828 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 -1.5239 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 1.4096 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 0.0812 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 2.3013 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 2.9277 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 2.7543 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 1.3463 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 1.7069 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 0.0473 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -1.4282 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4266 -1.6131 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 -0.1490 -3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 1.8094 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 -1.4358 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 2.5246 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 -2.9523 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5572 0.9187 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 2.1265 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 0.5180 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-2-[(1R,2R,4R,6S)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
4.2 InChl
InChI=1S/C17H24O/c1-10-5-6-13(16(18)7-10)15-9-12-8-14(15)11(2)17(12,3)4/h5-7,11-12,14-15,18H,8-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
4.3 InChlKey
GAFLGZGJEOWWEJ-MXYBEHONSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2C[C@@H](C1(C)C)C[C@H]2C3=C(C=C(C=C3)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
