3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.3560 -0.2835 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9322 -1.5566 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4729 0.4509 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -0.3018 -0.6091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3597 0.7810 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -2.4170 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 -1.6515 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 1.9665 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.6836 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 -1.2961 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -0.4784 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 2.7060 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -0.0509 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 -0.2649 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 0.7129 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -0.5843 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 -2.1333 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 0.2566 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 0.4206 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 1.1082 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 -3.3085 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 -2.7807 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -1.4669 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 -2.2943 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 2.0160 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 2.9083 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 -0.6769 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -2.2419 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 -0.7957 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 -1.0341 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 3.6404 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 2.3958 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.9104 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -0.8005 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9559 -0.8547 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5274 0.6961 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 1.7681 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 0.6632 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 0.3028 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 9 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 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 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 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
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene
4.2 InChl
InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1
4.3 InChlKey
MZZFDMZYIBWOOA-KWCYVHTRSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(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
