3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
2.0437 5.4704 1.6118 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 0.3658 -0.9138 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 -3.1211 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4146 -0.0266 -0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 -1.4197 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -0.6325 0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 -3.2613 1.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -3.2191 1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -1.9093 0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 -1.9146 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2424 0.6429 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -2.2047 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -0.2012 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 0.4919 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 1.7488 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 -2.9823 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 1.7159 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 -2.1382 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 1.7278 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 2.8328 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 -2.6948 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8300 2.6682 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 -1.7394 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 2.2389 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 2.3623 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 3.3987 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 3.5220 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -1.4284 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 4.0401 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2474 -0.6543 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2130 -1.7424 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5335 -0.1804 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 -1.2686 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1592 -0.4876 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 -1.9130 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1654 -3.9657 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 -3.0847 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 2.4289 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 3.4612 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 3.5254 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8973 2.4224 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 3.6831 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 2.6753 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8516 -0.7371 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2312 -1.8291 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 -2.4177 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 1.7459 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 1.9298 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 -1.6305 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 3.7911 3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 4.0012 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 -0.4084 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 -2.3392 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0369 0.4273 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -1.5107 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7182 0.4949 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 21 2 0 0 0 0
4 34 1 0 0 0 0
4 56 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 18 2 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 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
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 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-[(9S)-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]-N-(4-hydroxyphenyl)acetamide
4.2 InChl
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
4.3 InChlKey
GNMUEVRJHCWKTO-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C
4.5 lsomeric SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)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
