3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.6359 1.1840 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9526 -0.5767 -0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4975 -1.0570 -0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5387 0.1259 -0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4413 0.6541 -1.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1330 -0.1748 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 -1.7398 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 0.5315 0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6615 -0.1994 1.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0408 -2.2121 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 1.3116 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 1.7829 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -1.5642 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 -1.6989 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 -0.6056 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 -1.9757 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 1.2593 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 0.8784 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 0.8005 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 1.8246 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6039 1.4515 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 -0.2894 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 0.3096 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 0.8108 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6889 -0.8890 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5565 -2.7323 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5315 -1.7168 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -0.1110 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -3.1607 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3566 -2.4188 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 1.0204 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 2.1547 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 2.2922 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7507 2.5529 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -1.6555 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 -2.3473 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 -1.0050 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -2.5822 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 -2.0338 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -0.5457 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 -0.5151 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -2.7474 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 -2.0847 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 2.0220 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 1.6085 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -0.0922 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 1.7806 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 2.7085 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 2.0096 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 0.6610 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 2.2012 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 1.9333 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 1.3553 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 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 7 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,6R,7R,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methanol
4.2 InChl
InChI=1S/C20H32O/c1-14-11-16-5-6-17-18(2,13-21)8-4-9-19(17,3)20(16)10-7-15(14)12-20/h11,15-17,21H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1
4.3 InChlKey
TUSCOQSQOOTGAW-APNJTCTJSA-N
4.4 Canonical SMILES
CC1=C[C@H]2CC[C@H]3[C@](CCC[C@]3([C@]24CC[C@H]1C4)C)(C)CO
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
