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
2.8033 1.2883 0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 0.0075 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3194 -0.2038 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -0.4308 -0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1840 0.1885 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 -1.2355 -0.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2917 0.4382 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 1.2774 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.0799 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -1.2833 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 -0.0373 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 -2.6000 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8755 1.2214 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9984 2.6295 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 -0.2510 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -0.9290 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 -1.0477 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4488 0.6673 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -1.4832 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 0.9922 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 -0.7139 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 -1.1105 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 0.1560 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 1.5014 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 -1.3754 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 -2.1666 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 0.0256 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 -0.1184 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 -2.6328 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -2.8742 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 -3.3848 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3897 2.1432 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 2.8658 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 2.6694 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 3.4354 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -0.0460 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -1.2666 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 0.4612 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 -0.7171 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9947 -0.7016 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0213 -1.9995 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 1.5023 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 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 8 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1
4.3 InChlKey
ICWHTQRTTHCUHW-GZBFAFLISA-N
4.4 Canonical SMILES
CC1CCC=C(C12CCC(C2)C(C)(C)O)C
4.5 lsomeric SMILES
C[C@H]1CCC=C([C@]12CC[C@H](C2)C(C)(C)O)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
