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
0.1072 -1.8420 -2.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 -1.5955 1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8724 -0.7855 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4258 0.6674 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8399 0.0293 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 -1.0109 -0.8919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2986 -1.1838 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 1.2409 -0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0346 0.2877 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 1.4851 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 2.1256 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -1.7389 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 0.4553 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -0.8716 1.1204 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9810 0.7744 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -0.2834 1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 2.2460 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 -1.2341 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 1.2042 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 -1.0906 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 -2.1745 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.0031 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 0.8228 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 0.8966 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 2.2925 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 2.8563 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 2.7241 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 -2.0666 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -2.6751 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8065 1.0834 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 0.2357 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 -0.6957 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7495 0.9888 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9023 0.1822 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1798 1.7298 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 -0.9017 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 -0.8235 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 0.6392 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 1.7312 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0208 2.9497 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 2.8281 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 -2.0271 -2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -1.0365 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 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 6 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 12 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 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 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
13 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
(1R,2R,5S,8S,10S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,10-diol
4.2 InChl
InChI=1S/C15H26O2/c1-13(2)8-12-11(13)4-5-14(3)6-10(16)7-15(12,17)9-14/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14-,15-/m0/s1
4.3 InChlKey
ZFWYGDWBOVHPOD-QIRZIZBZSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3[C@@H](CC3(C)C)[C@@](C1)(C[C@H](C2)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
