3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
2.7579 -0.9704 1.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 -0.3067 -0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0227 -1.0341 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4860 -0.9212 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 1.2584 -0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6542 -1.0312 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -0.3282 0.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1273 1.8388 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 1.7589 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.1411 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 -0.3759 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 1.1353 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 1.8796 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 -1.0211 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4550 -2.5270 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 -0.4962 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -2.0497 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 -0.2688 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 -1.8321 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 2.9089 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5641 1.7801 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 2.8509 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 1.5371 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 1.6717 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 1.2214 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 -0.6091 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 -0.8061 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 1.5167 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 1.4247 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 1.4646 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 1.7371 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 2.9642 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 -1.4331 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -1.6265 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 -0.0263 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 -3.1002 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 -2.6471 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -3.0003 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -1.5574 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 0.0161 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 -0.1085 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 -0.5100 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 42 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 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 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
(1aR,2R,4aS,8aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11-,13-,14+,15-/m0/s1
4.3 InChlKey
YTLMZAPWDFQBAI-MHEUCROKSA-N
4.4 Canonical SMILES
C[C@@]12CCCC([C@@]13C[C@H]3[C@](CC2)(C)O)(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
