3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-2.0072 -0.5364 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 0.8493 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 -0.5220 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 1.9923 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 0.6882 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 2.0337 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 -1.5506 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 -0.9418 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6590 0.6606 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -1.7299 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 -0.5467 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -1.7424 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 1.9334 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -0.5876 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 0.8840 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4983 1.0110 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 1.8766 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 2.9449 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0713 2.7586 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 2.4013 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 -2.5858 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -1.4863 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -1.3618 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -1.9621 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -0.2826 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -0.9089 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -2.6847 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 -2.6972 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 2.3602 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 1.8074 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 2.6720 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 0.0439 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2140 -1.6014 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -0.2729 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 28 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
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4,7,8-tetramethyl-2,3-dihydro-1H-naphthalene
4.2 InChl
InChI=1S/C14H20/c1-10-7-8-13-12(11(10)2)6-5-9-14(13,3)4/h7-8H,5-6,9H2,1-4H3
4.3 InChlKey
FXJRXZWVNPHANR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(CCC2)(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
