3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-3.0727 -0.6797 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 3.0299 1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -0.5918 -0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6334 0.8598 0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7063 1.1743 -0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1345 -0.2357 -0.9545 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2314 -0.8149 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -0.5537 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5428 -1.6160 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 -1.2225 0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8727 1.7065 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 0.7464 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -1.4937 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.8400 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 2.1624 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3672 -1.7560 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -2.5552 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 0.8787 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -0.1044 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 -1.8643 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -0.2663 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -0.4469 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -1.4969 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 -2.6336 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 2.6067 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 2.0108 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9691 1.1066 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 0.6145 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 -2.3988 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1042 -0.6971 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 1.2347 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 2.0828 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 2.3367 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 3.1374 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1306 1.7928 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -1.8878 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -2.6739 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 -1.6310 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 -3.1547 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -2.3785 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 -3.1637 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -0.4775 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 2.8060 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 25 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
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 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,2R,5R,6S,7R,8R)-6-(hydroxymethyl)-2,6,8-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
4.2 InChl
InChI=1S/C15H26O2/c1-10-4-5-11-13(2,9-16)12-8-15(10,11)7-6-14(12,3)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15+/m1/s1
4.3 InChlKey
YULHLOUAHSEHLD-DXUDUQDWSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)[C@@]2(C)CO)(C)O
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
