3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-3.5933 -0.5399 0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -0.2809 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 0.5487 0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3307 -0.6087 0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3928 -2.1497 -0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7175 -1.9579 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0612 0.2812 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 1.8487 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -0.9807 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -3.5202 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 1.3108 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 2.0898 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 1.7853 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 -1.1295 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 1.1311 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.0856 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 2.2577 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 0.6694 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 -0.5925 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 -2.1670 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -2.7602 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 -2.0370 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 2.7059 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 -3.5272 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -3.8063 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 -4.3044 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 2.2673 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 1.4597 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 3.1225 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 1.9816 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 1.5786 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 2.7602 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2367 1.0596 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -2.0730 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -1.2601 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 1.9535 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 3.1332 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 2.5693 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 -1.1881 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2,6-diol
4.2 InChl
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3
4.3 InChlKey
RKVZRTDMSVXBGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(C(C2=C1C=C(C(=C2)C)O)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
