3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.5419 1.6881 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 -2.3162 0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 0.3008 -0.4321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3656 -1.1672 -0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1839 -0.1793 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3541 0.4223 0.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0122 -0.9525 -0.1229 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1752 -1.9087 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 1.6312 -0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5554 0.1428 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 -1.0844 0.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4095 -1.1799 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 1.4786 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 0.0921 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 2.9440 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 1.1980 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 -1.1097 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 0.8258 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 -1.6033 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -0.2223 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 0.4656 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 -2.8943 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 -2.0520 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 0.5616 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -1.0918 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -2.2330 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -0.6001 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 -0.9243 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 2.2316 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 1.6698 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 0.0253 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 -0.0051 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 3.1027 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 3.8000 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 2.9634 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 0.8291 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2266 1.4606 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 2.1106 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -0.8452 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0607 -1.8420 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 -1.5983 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 2.4405 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 -2.3517 1.1557 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 11 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 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
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,1aR,1bR,2S,5R,5aR,6aR)-2,5a-dimethyl-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]indene-2,5-diol
4.2 InChl
InChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13-,14+,15+/m1/s1
4.3 InChlKey
HAGUIOILOILJEM-ZFPHAMITSA-N
4.4 Canonical SMILES
CC(C)C1C2C1C3C(CCC(C3(C2)C)O)(C)O
4.5 lsomeric SMILES
CC(C)[C@@H]1[C@@H]2[C@H]1[C@H]3[C@@](CC[C@H]([C@@]3(C2)C)O)(C)O
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
