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
1.9715 -0.6733 -1.2318 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.8225 -0.9767 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7747 -0.1417 -0.4991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4066 -0.0506 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9509 -2.0506 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -1.4152 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -0.1268 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 1.1968 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 0.2780 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8377 -1.6349 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 1.1747 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 2.0087 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 0.3151 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 1.6228 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 1.3413 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 0.5780 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 -1.4457 -2.0805 C 0 5 0 0 0 0 0 0 0 0 0 0
-0.4860 -0.7259 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 0.7174 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -2.9220 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -2.4169 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 -1.2829 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 -2.0920 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 0.1247 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 -0.7110 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 1.2639 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -2.2684 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 -0.8942 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -2.2699 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 1.7620 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 0.9528 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 2.3914 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 2.8869 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 -0.6697 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 1.0281 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 2.5773 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 1.3918 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 1.0784 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 2.3415 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 -0.2272 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0748 0.6476 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 1.5181 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 3 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 26 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 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 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
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
M CHG 2 1 1 17 -1
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,7aR)-3-[(1R)-1-isocyano-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
4.2 InChl
InChI=1S/C16H25N/c1-11(2)15(17-5)13-8-10-16(4)9-6-7-12(3)14(13)16/h11,13-15H,3,6-10H2,1-2,4H3/t13-,14+,15-,16-/m1/s1
4.3 InChlKey
WSEYKSXIPMTRNR-QKPAOTATSA-N
4.4 Canonical SMILES
CC(C)[C@H]([C@@H]1CC[C@@]2([C@H]1C(=C)CCC2)C)[N+]#[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
