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
-2.8051 -0.8251 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 -1.3896 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 0.7340 -0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3171 -0.6366 0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2146 1.5349 0.1972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7710 -0.4515 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 1.0713 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 0.7606 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -0.5080 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4333 -1.7519 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 1.8494 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -1.7780 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -0.1958 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7534 0.6014 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 2.8655 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8841 -0.9977 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 -0.8829 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 0.6604 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -0.6081 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 1.7264 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6837 1.4587 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 0.5161 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 1.4395 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 -2.7135 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 -1.6702 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 2.3670 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 2.5397 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -2.6381 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 -2.0297 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 0.3784 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 0.9017 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 -0.0300 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 3.4366 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 3.4940 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 2.6999 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -0.6425 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -0.6876 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 -2.0929 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 -1.9767 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -0.5418 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -0.5174 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 -0.9208 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 -1.8443 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 13 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 13 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 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 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,2S,5R,8R,9R)-1,4,4-trimethyltricyclo[6.3.1.02,5]dodecane-8,9-diol
4.2 InChl
InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-7-15(17)9-14(11,3)6-5-12(15)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m1/s1
4.3 InChlKey
GWCBXQJXFMEEBJ-FMKNKJFCSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H]([C@](C1)(CC[C@@H]3[C@@H]2CC3(C)C)O)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
