3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-1.5657 0.7488 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -2.2340 -1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 2.7313 -0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8988 -0.7802 1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 0.6507 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9563 -0.5063 0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5260 -0.3270 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 0.4564 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6533 2.0286 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 1.1163 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -1.9018 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1658 2.1791 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 0.6302 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 -0.9935 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 -0.6487 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 -1.2769 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -2.0208 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 1.4213 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -1.2735 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 -0.4577 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3591 2.2099 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 2.8562 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 1.2869 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 1.2532 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 -2.6599 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 2.1361 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 3.1697 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 1.5305 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 0.6074 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -0.2231 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 -0.4485 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -1.7051 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 -0.0507 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -2.3292 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -1.0976 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 -1.1299 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -3.0329 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 1.4105 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 1.1981 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 -0.0025 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 -2.3444 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8826 -0.7993 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 -3.1423 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 3.3316 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 -1.2437 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 11 1 0 0 0 0
2 43 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 45 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 20 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 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
4.2 InChl
InChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11-,12+,14+,15-/m1/s1
4.3 InChlKey
HUZKUSWQRONLOJ-PAPYEOQZSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1C(C=C(C2(CO)O)CO)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C([C@@]2(CO)O)CO)O)(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
