3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.6912 1.1242 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 -2.1298 -0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 1.4976 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 -0.6632 1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 0.8145 -0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9883 -0.0769 0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5277 0.2788 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 0.5567 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4538 2.3134 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 1.8112 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -1.5842 0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9481 2.5939 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 0.4749 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -0.9308 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 -0.2224 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 -0.3535 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 -1.8632 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 1.2355 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 -1.3454 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 -3.5313 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.1657 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.6622 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 2.9404 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3451 2.1369 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 2.0828 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -2.1010 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 3.6655 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 2.3658 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 1.1904 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 0.5177 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 -0.5148 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 0.1279 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 0.1330 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 -1.3132 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 -0.0316 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 -0.0607 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 -1.4473 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 -2.9008 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 2.2074 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 0.6264 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.5380 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -1.1307 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3233 -2.4202 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 1.9200 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0909 -3.7629 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -4.0734 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -3.8743 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 -0.9431 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 41 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 44 1 0 0 0 0
4 19 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 27 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 17 2 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
4.2 InChl
InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1
4.3 InChlKey
ZPHNAEGQIWXWGS-BFJAYTPKSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(C=C(C2(CO)O)CO)OC)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)OC)(C)C
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
