3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.9396 -2.1652 -0.1826 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -3.2493 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 -2.3300 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -1.5454 0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 -1.6179 0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 0.9365 -0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7049 -0.3735 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9737 -0.3413 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9563 1.9759 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 -0.5853 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 2.5467 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 0.3553 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 1.6458 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 -0.7523 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 0.2258 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -0.6491 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6670 1.3413 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 0.4665 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 1.4616 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 2.6540 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 1.3801 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4971 -0.7894 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 -0.7430 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 -0.5094 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 1.5881 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 2.7925 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 3.5006 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 2.7704 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 -0.1020 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 0.5897 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5373 1.4222 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 2.2151 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 -2.0082 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 0.1551 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1189 -1.4094 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 2.1120 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5926 0.5507 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 2.4023 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 3.4461 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7059 3.0419 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 2 3 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 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
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,7R)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C15H20N2O2S/c1-11-6-8-13(9-7-11)20(18,19)17-16-15-5-3-2-4-12-10-14(12)15/h6-9,12,14,17H,2-5,10H2,1H3/t12-,14+/m1/s1
4.3 InChlKey
ZMTYKAMKJZLDNS-OCCSQVGLSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN=C2CCCC[C@H]3[C@@H]2C3
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
