3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-3.8128 -0.9551 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 1.7924 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 3.3317 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4744 0.0476 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6616 -1.8923 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 -2.3883 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 -0.8940 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2311 -0.1660 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 1.2430 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -0.2421 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 -3.0769 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 -2.8584 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 1.1436 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 -0.8055 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 1.8827 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 1.9710 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 -0.0664 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 1.3192 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 -0.7436 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7636 -0.8507 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4042 2.2103 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 -0.5099 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7433 0.5079 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4145 -2.8155 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 -4.1385 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 -2.6404 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 -3.0526 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -2.3510 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 -3.9348 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 -2.6985 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 -1.8760 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 2.9649 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 1.9054 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 3.6533 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 -1.8002 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 -0.0704 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.6595 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3726 2.6954 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5423 1.3499 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 2.9305 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 -0.7623 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7881 -1.4168 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4300 0.7835 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7427 1.4276 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7626 0.1139 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 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 15 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-hydroxy-6,7-dimethoxy-8-propan-2-ylnaphthalene-2-carboxylate
4.2 InChl
InChI=1S/C18H22O5/c1-6-23-18(20)11-7-13-12(14(19)8-11)9-15(21-4)17(22-5)16(13)10(2)3/h7-10,19H,6H2,1-5H3
4.3 InChlKey
BZYUFDYPLRJCBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(C(=C(C=C2C(=C1)O)OC)OC)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
