3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.1871 -6.3215 1.4658 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.4127 -0.8142 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 1.2177 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 0.6984 -1.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 2.2821 0.4532 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 0.2200 0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 3.5277 1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 4.1043 1.6424 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 1.6269 -0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4222 2.4611 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8149 -0.0095 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 1.2272 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 2.0860 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -0.5041 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -0.7745 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 3.3741 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -0.1211 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2481 0.4584 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 -1.9461 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 1.2514 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -2.1336 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 3.6700 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 -0.5787 -2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 -0.9914 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4322 0.5494 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 1.0621 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 -2.4849 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 -2.7604 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -3.8380 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 -4.1135 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -4.6522 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 1.7288 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 2.0071 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 3.1315 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -2.2229 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -2.3528 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -2.9078 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 2.8282 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9339 4.4999 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 4.0028 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8253 -0.6259 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9444 0.0817 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 -1.5779 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -1.3396 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -1.1668 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 -1.6480 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7323 1.5931 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1610 0.1617 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2984 -0.0113 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9129 0.8153 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 2.1555 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5870 0.6964 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 -1.8619 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -2.3530 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 -4.2439 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -4.7360 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
4.2 InChl
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1
4.3 InChlKey
DNVXATUJJDPFDM-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
4.5 lsomeric SMILES
CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
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
