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
1.4719 0.6109 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -2.8649 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 1.6434 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 -0.9065 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 0.7935 0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0545 -0.4109 -0.1767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6263 -0.2029 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 0.5231 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6970 2.1230 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 1.2058 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -1.7373 0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1989 2.3309 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 0.9259 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 -0.8975 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -1.2082 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -0.4115 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -1.8807 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 1.5702 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 -1.2063 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -0.4983 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 2.1562 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 2.9836 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 1.4031 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7262 1.2392 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9906 -1.8121 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 2.4205 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4713 3.2817 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 1.0771 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 1.7948 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 0.0542 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -2.2259 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -1.2272 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -0.9339 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1637 -1.4048 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4400 -0.3328 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 0.3297 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 -2.8698 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 2.5709 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 1.3327 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 0.5427 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -2.2665 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -0.6352 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -3.6633 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0371 2.2996 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 -1.1039 -0.8902 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
(1S,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+/m0/s1
4.3 InChlKey
HUZKUSWQRONLOJ-NZBPQXDJSA-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
