3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.9564 -1.1920 1.9313 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 -1.6661 -1.1534 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0187 0.1291 1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 -0.2240 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1078 1.0026 -1.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -1.6953 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 -0.1931 -1.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -3.1317 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 2.2238 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2278 1.4527 2.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 0.6595 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 1.1785 -0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0701 -0.7435 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2806 1.6224 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 0.6099 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 0.5619 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6782 -1.2337 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9110 1.1262 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 -0.6193 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 -0.6177 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4747 0.1201 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -2.0086 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 -1.2708 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 -0.1711 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1748 0.0237 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 0.8303 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 1.2279 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5664 1.9984 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 2.2631 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 -1.4923 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -0.7202 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 1.7518 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 2.6165 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6252 1.6067 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 -0.0461 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4861 1.3364 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 -2.1588 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 -1.4836 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 1.1137 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 1.8465 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 1.4228 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 1.4936 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9918 -1.4447 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2270 -1.0184 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2923 -0.3272 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1166 0.9790 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 -3.1503 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 -3.6369 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6322 0.7237 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7428 2.8099 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4820 0.6502 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6778 2.3389 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 21 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-8-[6-amino-5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
4.2 InChl
InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
4.3 InChlKey
UCJZOKGUEJUNIO-IINYFYTJSA-N
4.4 Canonical SMILES
CC1C(C2(CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)N)Cl)CO1)N
4.5 lsomeric SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)N)Cl)CO1)N
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
