3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 66 0 0 0 0 0 0 0999 V2000
5.1815 -1.2466 1.3281 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1858 -1.2458 -1.3281 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 0.3325 0.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 0.3326 -0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4249 1.2856 0.6890 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 1.2860 -0.6880 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 -0.9025 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -0.9025 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 1.5678 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 1.5677 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 0.3322 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7191 0.3325 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -0.7948 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -0.7946 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 -1.5933 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -1.5929 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -1.0890 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 -1.0893 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 1.4127 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 1.4133 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7349 0.3969 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 0.3977 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7511 -2.6844 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 -2.6842 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 -2.1726 -2.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -2.1730 2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 -2.9713 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -2.9714 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3199 2.6700 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 2.6707 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1140 0.6448 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1181 0.6457 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6929 2.9106 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6969 2.9114 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5896 1.8983 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 1.8992 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 -1.8106 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 -0.9529 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 1.6404 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 2.4541 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -0.9491 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1951 -1.8139 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 2.4559 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 1.6394 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -0.4668 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 -0.4686 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 -3.3188 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5742 -3.3184 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 -2.3926 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -2.3936 3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 -3.8160 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4815 -3.8163 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6332 3.4794 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 3.4801 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8317 -0.1355 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8358 -0.1344 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0602 3.8899 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0641 3.8907 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6587 2.0836 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6627 2.0848 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 11 2 0 0 0 0
5 19 1 0 0 0 0
6 12 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 23 2 0 0 0 0
16 24 2 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
18 26 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 29 2 0 0 0 0
20 22 1 0 0 0 0
20 30 2 0 0 0 0
21 31 2 0 0 0 0
22 32 2 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 33 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
30 54 1 0 0 0 0
31 35 1 0 0 0 0
31 55 1 0 0 0 0
32 36 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
4.2 InChl
InChI=1S/C30H24N4S2/c1-5-13-25-21(9-1)29(31-23-11-3-7-15-27(23)35-25)33-17-19-34(20-18-33)30-22-10-2-6-14-26(22)36-28-16-8-4-12-24(28)32-30/h1-16H,17-20H2
4.3 InChlKey
MFQIBYYFBRAARW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=NC3=CC=CC=C3SC4=CC=CC=C42)C5=NC6=CC=CC=C6SC7=CC=CC=C75
4.5 lsomeric SMILES
-
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
