3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
2.4409 -3.2209 1.3777 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 1.8683 3.0843 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 -1.2211 0.2145 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1649 1.5679 0.6111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 -0.1745 1.4764 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 0.0480 0.8123 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7958 1.3908 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6543 0.0678 0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7629 1.1333 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 0.7814 -0.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6417 -1.2787 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 1.7337 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6649 0.1026 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 1.9132 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 -2.3828 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 -1.1035 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 2.4836 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -2.4140 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 2.8821 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5132 2.8755 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 1.0279 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 -0.7812 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0969 -2.1674 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6137 0.0394 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -2.7329 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -0.5261 -1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2050 -1.9123 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -0.1747 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 2.2042 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 0.0502 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 2.0472 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 0.7996 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6514 0.0390 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -2.1160 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -1.4434 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 0.0998 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 1.0232 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 2.5673 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -2.3677 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -3.3071 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2583 -1.1205 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 -1.0051 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 1.8675 -2.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 3.3915 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5177 -3.2436 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 -2.6094 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 3.1751 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 3.6138 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 2.1811 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 3.8659 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -0.7306 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 1.1147 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 -3.8114 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 0.1123 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 -2.3526 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 21 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,9S,10R)-N-(2-chlorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
4.2 InChl
InChI=1S/C22H28ClN3S/c23-18-7-1-2-8-19(18)24-22(27)26-11-5-6-15-12-16-13-17(21(15)26)14-25-10-4-3-9-20(16)25/h1-2,7-8,12,16-17,20-21H,3-6,9-11,13-14H2,(H,24,27)/t16-,17-,20-,21-/m1/s1
4.3 InChlKey
KEATZXBGXZSMPR-DEPWHIHDSA-N
4.4 Canonical SMILES
C1CCN2C[C@H]3C[C@H]([C@H]2C1)C=C4[C@H]3N(CCC4)C(=S)NC5=CC=CC=C5Cl
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
