3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.4175 2.9243 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 2.0808 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 0.8027 0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 1.9093 -0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4263 0.8698 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 -0.5079 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -0.9615 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 -2.4246 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 1.3594 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 -0.0890 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 2.5466 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 -1.4260 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 1.2879 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -0.9955 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 -2.6003 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -3.1276 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 0.3618 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 -2.0100 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -2.9018 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -0.3748 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 3.2846 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 1.7977 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 3.0838 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 -2.4970 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 2.3494 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -2.3921 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -1.9904 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 -3.6456 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -3.0363 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -2.7204 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -4.1966 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0398 3.6561 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 -1.9044 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 -1.9063 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 -3.0331 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 0.0598 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 32 1 0 0 0 0
2 9 2 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one
4.2 InChl
InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1
4.3 InChlKey
JLCJSBOHWRDWQW-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1O)C(C(=O)C=C2C(C)C)(C)O
4.5 lsomeric SMILES
CC1=CC2=C(C=C1O)[C@@](C(=O)C=C2C(C)C)(C)O
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
