3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
3.0707 -1.1454 -0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 2.6747 -0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -0.4078 -0.4156 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6537 -0.2283 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 0.8017 0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3384 1.2305 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -1.1927 -0.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6336 -1.8007 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 0.0212 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7640 -2.0772 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 1.8395 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 1.2369 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6966 -0.3338 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 -1.0608 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 1.7816 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -1.3393 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 -0.1660 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 0.4816 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 1.6341 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4759 1.9426 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 -2.5527 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 -1.9747 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 0.2425 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 -3.1247 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -1.9606 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 2.0028 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 1.0463 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 -1.3706 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 0.0191 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 0.2618 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 -0.9765 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 -0.7390 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1707 -2.1223 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 2.7994 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 1.2057 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -2.3958 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -0.8082 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 -0.9863 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
12 15 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 31 1 0 0 0 0
14 32 1 0 0 0 0
14 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,6R,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
4.2 InChl
InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+/m0/s1
4.3 InChlKey
UETZJEZFLKASPR-UZWIWUQPSA-N
4.4 Canonical SMILES
CC1(CC2C1CCC3(C(O3)CCC2=O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@H]1O2
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
7. 相关靶点
8. 相关疾病
