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
-4.5542 2.5777 1.3899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 -3.4694 0.1891 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -4.1149 1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 -4.2247 -1.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7668 3.9234 -2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 -0.4358 1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.1106 0.2327 N 0 0 1 0 0 0 0 0 0 0 0 0
3.6688 2.1139 -0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -0.7659 -0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -0.3068 -1.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5171 0.2000 0.8631 C 0 0 3 0 0 0 0 0 0 0 0 0
4.9423 -0.0968 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -1.5167 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 -1.1033 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 1.0955 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 1.6651 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 2.5068 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5466 3.4624 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 -2.6649 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 3.9093 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 4.3841 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -2.3035 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -2.4090 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 -1.6677 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -1.7731 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 -1.4025 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 -0.3172 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 0.2838 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 1.5831 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 -0.4990 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7404 2.1118 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1959 0.0298 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5654 1.3351 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 -0.5706 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 0.1430 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.7241 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3996 -0.9795 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 -2.3223 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -1.2242 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 -0.9800 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -1.4464 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.9658 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 1.5756 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 2.1646 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5337 4.5757 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 5.4394 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 -2.5133 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7037 -2.6879 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 -1.4182 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 -1.5719 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -0.6086 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7321 -1.5202 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 3.1272 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8391 -0.5755 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4956 1.7465 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
5 18 2 0 0 0 0
6 27 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 51 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
4.2 InChl
InChI=1S/C24H22ClN3O4S/c25-21-5-2-1-4-20(21)24(30)26-18-8-10-19(11-9-18)33(31,32)27-13-16-12-17(15-27)22-6-3-7-23(29)28(22)14-16/h1-11,16-17H,12-15H2,(H,26,30)/t16-,17-/m0/s1
4.3 InChlKey
BCDVGQWAFOOXQT-IRXDYDNUSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)S(=O)(=O)C4=CC=C(C=C4)NC(=O)C5=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
