3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.2921 2.9935 -1.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 1.7889 0.6047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8077 0.2694 0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0370 -0.3553 -0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5680 -0.0848 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 1.9279 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 2.6801 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 0.5196 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -1.5601 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5076 0.8527 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 2.3276 0.0890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3959 -1.8807 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2420 2.2025 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 -1.8451 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 0.5191 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -2.5379 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1377 -0.9496 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 -2.7796 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -1.8070 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -2.2811 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -0.0326 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9069 -0.1356 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 2.3111 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 2.6179 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 2.5821 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 3.7323 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 0.5340 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 0.1560 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 -1.7426 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 2.7192 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 -2.9076 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 1.9415 2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2129 1.7358 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 3.2859 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 1.1083 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6236 0.8334 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 -2.2205 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -3.5120 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -1.1496 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 -1.1582 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5357 -3.8280 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 -0.8347 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -2.5707 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -1.9880 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 -1.8889 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -3.3710 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 -1.9155 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 3.9496 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 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
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,8R,9R,13S,15R)-1,5,9-trimethyltetracyclo[6.6.2.04,15.012,16]hexadeca-5,12(16)-dien-13-ol
4.2 InChl
InChI=1S/C19H28O/c1-11-5-7-15-16(20)10-19(3)9-8-14-12(2)4-6-13(11)17(15)18(14)19/h4,11,13-14,16,18,20H,5-10H2,1-3H3/t11-,13-,14+,16+,18+,19-/m1/s1
4.3 InChlKey
COOIOOAAKZCNGX-PQLBLCRJSA-N
4.4 Canonical SMILES
C[C@@H]1CCC2=C3[C@@H]1CC=C([C@H]4[C@@H]3[C@](CC4)(C[C@@H]2O)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
