3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.6989 -0.9475 1.8155 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 0.8488 0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 1.2920 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 1.4204 0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3468 2.1771 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7777 0.0030 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7079 2.0627 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 -0.0501 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 0.5000 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 -0.9461 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -1.6922 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 1.1929 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 -1.5722 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 0.2283 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 -3.0630 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9353 -2.9352 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4224 2.0592 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 -3.6801 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 0.1381 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 1.9615 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 1.0024 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 2.6951 -0.7088 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4249 2.7848 0.8825 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9105 0.4372 2.0671 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4175 -1.0167 1.2346 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5960 1.5938 -1.6976 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1141 3.0664 -0.8774 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8417 -0.5983 0.9752 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0390 -0.5999 -0.5928 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5418 1.2147 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 -1.0099 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 -3.6654 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -3.4162 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 2.8281 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 -4.7422 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4650 -0.6099 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 2.6396 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6038 0.9260 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 9 2 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
M ISO 8 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)benzo[b][1,4]benzothiazepine
4.2 InChl
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2/i9D2,10D2,11D2,12D2
4.3 InChlKey
JLOAJISUHPIQOX-PMCMNDOISA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3SC4=CC=CC=C42)([2H])[2H])[2H]
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
