3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.3753 -2.5146 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.2315 0.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4884 -0.2952 -0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7202 -1.2330 0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9751 1.6395 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 2.0167 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 -0.7453 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 -0.7157 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 0.7593 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 1.5921 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 1.6464 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 0.1008 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -1.5101 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 -0.4431 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -1.9285 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2878 0.3993 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -0.4013 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 2.6877 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 1.5771 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 1.8651 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 3.0951 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6058 -0.6589 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -1.8094 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -0.8701 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -1.3190 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 1.0625 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 0.9142 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 2.1644 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 1.8919 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 1.3349 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 2.7391 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 1.2524 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 -2.2966 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -0.6418 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 -1.8958 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -2.3797 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3765 -2.1886 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 -2.3448 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -2.4326 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 0.9124 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 -0.2051 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5440 1.1343 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 36 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,8aS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3/t13-,14-,15-/m0/s1
4.3 InChlKey
STRABSCAWZINIF-KKUMJFAQSA-N
4.4 Canonical SMILES
CC(=C1CCC2(CCCC(C2C1)(C)O)C)C
4.5 lsomeric SMILES
CC(=C1CC[C@@]2(CCC[C@]([C@H]2C1)(C)O)C)C
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
