3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
2.8902 5.4657 1.4294 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 0.3471 -0.6434 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -2.0288 -1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 -1.4551 0.4566 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4782 -0.6300 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -3.3112 1.2408 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 -3.2920 1.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 -3.1379 -0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1062 -1.9073 -0.2642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5259 0.6436 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -0.2191 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 -2.2316 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 0.4927 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 1.7661 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 -2.9704 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 1.7253 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -2.2014 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 1.7262 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 2.8741 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -2.6464 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 2.6895 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -1.8217 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 2.5536 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 2.0551 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 3.7100 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 3.2115 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 4.0389 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 -2.9754 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3106 -1.7416 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 -0.7295 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 -1.8778 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6211 -3.9500 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -3.0688 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 2.5035 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 3.3812 -2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 3.6351 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 2.6600 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3522 2.4854 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 3.7092 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2982 -2.5246 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4250 -1.8908 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 -0.8329 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 2.3074 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 1.4195 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -3.6346 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 4.3448 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 3.4554 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -3.8470 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 -2.9737 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 0.1689 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 20 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 17 2 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
8 45 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 3 0 0 0 0
30 50 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-prop-2-ynylacetamide
4.2 InChl
InChI=1S/C22H20ClN5OS/c1-5-10-24-18(29)11-17-21-27-26-14(4)28(21)22-19(12(2)13(3)30-22)20(25-17)15-6-8-16(23)9-7-15/h1,6-9,17H,10-11H2,2-4H3,(H,24,29)/t17-/m0/s1
4.3 InChlKey
ZLSCJWMPQYKVKU-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCC#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)NCC#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
