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
2.6258 -2.1934 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 -0.1030 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -0.7226 0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1528 0.6532 -0.3410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3232 -1.8369 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 -1.0003 -0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3241 0.9339 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -0.1910 -0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7965 -1.5563 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 0.1423 -0.0483 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1409 1.7532 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -0.7403 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 1.5023 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 0.0816 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 2.8573 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 0.2487 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 0.1713 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 0.5862 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -2.8031 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 -1.9570 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0374 -1.1602 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 1.0769 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 1.8781 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 -0.2199 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 -2.3465 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 -1.6411 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3283 0.1597 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 -0.5220 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 -1.7234 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -0.0056 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 1.5526 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 2.2868 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -2.9451 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 3.0610 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 3.5948 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8998 0.6166 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 1.0889 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6494 -0.6587 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6472 0.4449 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 0.3693 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 0.0519 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 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 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2-diol
4.2 InChl
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h11-14,16-17H,1,3,5-8H2,2,4H3/t11-,12+,13+,14-,15-/m1/s1
4.3 InChlKey
HTGDCVIGXYGRRV-GZBLMMOJSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1)C(=C)CC(C2O)O)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)C[C@@H]([C@H]2O)O)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
