3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.0956 0.7757 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 -0.9338 -1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -2.0754 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 0.8557 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 -0.4422 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 -1.5361 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1859 1.3388 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 0.2550 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3051 -0.9992 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 0.6274 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 1.9445 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 -2.7524 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -0.0615 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 0.2201 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -0.7995 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 1.5139 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 -0.5144 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.7988 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 0.7846 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7195 -0.8353 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 -0.2030 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 -1.8686 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 1.6998 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1266 2.2103 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 0.0114 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -0.7734 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -1.7929 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 1.5504 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -0.1363 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 0.3063 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 2.8837 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5144 1.6372 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 2.1532 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 -3.5469 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -2.4943 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 -3.1573 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 2.3263 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 -1.2946 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 2.8109 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 1.0069 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 -2.6371 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 41 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
4.2 InChl
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3
4.3 InChlKey
WSSJONWNBBTCMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O
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
