3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
-0.2675 0.8583 2.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 0.5977 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9523 -0.3653 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 0.2973 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 1.8662 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 1.6911 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 0.1603 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 -1.7049 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 -0.3768 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 2.6891 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -0.5960 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 0.5172 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 -2.3868 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -1.7287 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 -0.9961 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 0.1171 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 -0.6395 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 2.8090 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 -2.2150 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 0.1208 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 2.8124 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 3.6691 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 2.3780 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 0.5466 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 -0.8735 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 1.1144 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -3.4378 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1222 -2.2779 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 -1.5804 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 0.3968 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 -0.9494 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 24 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-3-methyl-1-phenylinden-1-ol
4.2 InChl
InChI=1S/C16H14O/c1-12-11-16(17,13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-11,17H,1H3/t16-/m1/s1
4.3 InChlKey
PWBVSXQHCJYFAC-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=C[C@](C2=CC=CC=C12)(C3=CC=CC=C3)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
