3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
5.1211 -0.6054 1.4403 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 0.2438 -0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -0.3891 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3504 -0.2114 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -1.8641 -0.3625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5322 0.0730 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2124 0.8605 -0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4419 1.2657 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 0.5481 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -1.9376 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 0.2463 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -1.0730 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 -2.5103 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 2.0529 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 1.2087 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 1.5997 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 0.6031 1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 -0.1108 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 0.0703 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -1.1719 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 -2.4714 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 0.3528 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -0.7169 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 1.4752 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 2.1613 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 1.5253 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 -2.9760 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 -1.6095 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 -1.6440 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 -0.9292 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 -1.9152 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.6455 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -3.5044 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 1.7659 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 2.6217 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 2.7398 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 2.1266 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9823 2.4294 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 1.9342 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 0.7828 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7987 1.3543 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 0.2575 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7744 -0.2401 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 7 1 0 0 0 0
2 18 2 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 9 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 12 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 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,10S)-3-isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
4.2 InChl
InChI=1S/C16H25NS/c1-12(2)14-6-5-13(3)16(9-14)8-7-15(4,10-16)17-11-18/h9,12-13H,5-8,10H2,1-4H3/t13-,15-,16-/m0/s1
4.3 InChlKey
WSYICXWUFKOORH-BPUTZDHNSA-N
4.4 Canonical SMILES
C[C@H]1CCC(=C[C@]12CC[C@](C2)(C)N=C=S)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
