3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-5.0617 -0.6680 0.0593 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 0.1775 -0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 -0.1084 -0.6785 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3969 -0.4055 0.5369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9530 1.3773 -0.6976 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6413 0.4962 0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2891 2.2877 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 1.9766 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -1.9017 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 1.7548 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -1.0805 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -2.7353 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -2.2615 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 3.2691 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 1.1909 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -3.1897 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -0.1795 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 -0.2728 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 -0.1874 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 1.5676 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 0.3419 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 2.1120 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 3.3563 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 2.2685 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 2.5947 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -2.2060 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -2.1212 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 1.3529 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 -0.8314 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -3.7790 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -2.7105 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 3.5460 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 3.6793 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 3.7790 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 1.7392 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 0.1552 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 1.2741 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 -3.3807 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -2.7777 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -4.1448 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 6 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 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 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,4aS,8aS)-4-isothiocyanato-7-methyl-1-propan-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
4.2 InChl
InChI=1S/C15H23NS/c1-10(2)12-6-7-15(16-9-17)13-5-4-11(3)8-14(12)13/h8,10,12-15H,4-7H2,1-3H3/t12-,13-,14+,15+/m0/s1
4.3 InChlKey
SRSJIQPIKVIXCH-BYNSBNAKSA-N
4.4 Canonical SMILES
CC1=C[C@H]2[C@H](CC1)[C@@H](CC[C@H]2C(C)C)N=C=S
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
