3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
1.0554 2.7591 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -0.0510 -0.6033 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2601 0.1563 0.8724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0013 -1.2229 0.3167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0537 0.6605 0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5345 -0.7844 0.4365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9622 0.6453 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1065 1.0387 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6262 -1.8395 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 0.0362 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -1.1111 -0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0544 1.6924 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 -0.8677 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 -0.0084 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 1.3656 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -2.4691 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 0.3806 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.9612 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 1.6675 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 0.1192 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 2.0901 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 0.8893 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 -2.5542 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -2.4325 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7052 1.0816 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 -0.4453 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 -0.4520 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -1.1618 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -1.8223 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 -0.0674 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -0.8083 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -0.2490 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 0.0231 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 1.4145 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 2.1253 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -2.7029 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 -2.4714 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 -3.2832 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 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
(1S,5R,6S,8S,9S,10R)-5,6,9-trimethyltetracyclo[7.2.1.01,6.08,10]dodecan-2-one
4.2 InChl
InChI=1S/C15H22O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,13+,14+,15-/m1/s1
4.3 InChlKey
FADPMTSJYFTYLF-COPIHEOBSA-N
4.4 Canonical SMILES
C[C@@H]1CCC(=O)[C@@]23[C@]1(C[C@H]4[C@@H](C2)[C@]4(C3)C)C
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
