3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
2.1798 -1.6214 -1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -0.3399 0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0716 -0.8593 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 0.6258 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4167 -0.3480 -0.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2881 0.9280 -0.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4371 -1.4864 -0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8603 1.4840 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -1.4040 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 -1.5909 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 0.5469 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 -0.9829 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 2.4874 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 2.2341 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 -2.8529 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 3.1797 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 -0.4447 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 1.1481 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 -0.3533 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 1.0407 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8036 2.0464 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 0.9297 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -1.2166 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6290 -1.0547 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -2.4938 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -2.6433 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 -1.1626 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 -1.5466 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.8743 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 1.0081 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -1.2987 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 -1.3455 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 3.4823 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 2.5495 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -2.8559 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -3.1892 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 -3.6052 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -1.9112 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 3.0800 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 4.1021 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 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 19 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 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
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
4.2 InChl
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10?,11?,12?,13?,15-/m0/s1
4.3 InChlKey
FRMCCTDTYSRUBE-YZXOMZRCSA-N
4.4 Canonical SMILES
C[C@@]1(CCC2C1C3C(C3(C)C)CCC2=C)O
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
