3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
4.3302 -4.5842 3.1924 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 -1.2431 -0.8435 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 -0.2936 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 -2.2288 -1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 5.3434 -1.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8609 0.0928 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 6.2132 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7900 1.7368 -0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -0.0069 0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 -0.3561 -1.6058 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0967 -1.4384 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1445 0.1724 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 0.6242 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 -2.1816 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -1.7137 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 1.6585 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -0.0046 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 -2.1657 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -1.1651 -2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 2.4116 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 0.6592 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -2.9598 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -2.5647 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 3.9136 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 0.0531 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 -2.9143 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 -1.5001 -3.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 0.8172 -2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -3.6987 2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 -2.8691 -3.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 4.7158 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 0.6926 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1552 -3.6775 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -2.3408 -4.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 4.5966 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4893 0.0076 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 5.4749 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7484 0.7232 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 -1.9134 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -0.1818 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -0.3731 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 0.5263 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 1.7106 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.1345 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 1.7411 3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 -1.0656 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 0.1034 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 2.2777 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 1.9818 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 0.5782 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6178 1.7300 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 -3.0034 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -3.0081 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 4.0578 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 4.3423 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9093 0.1126 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 -1.0153 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 -2.8981 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 -1.1194 -4.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 0.5131 -3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 1.3339 -2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 1.5337 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 -4.2838 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 -3.5294 -3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 4.3821 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 5.7692 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2375 1.7512 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 0.6734 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -2.5914 -5.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 4.8934 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 3.5661 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4674 -0.0037 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5331 -1.0233 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 5.9080 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6822 0.5498 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
5 37 1 0 0 0 0
5 74 1 0 0 0 0
6 38 1 0 0 0 0
6 75 1 0 0 0 0
7 37 2 0 0 0 0
8 38 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 26 1 0 0 0 0
19 27 2 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 29 2 0 0 0 0
22 52 1 0 0 0 0
23 30 1 0 0 0 0
23 53 1 0 0 0 0
24 31 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 32 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 33 2 0 0 0 0
26 58 1 0 0 0 0
27 34 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
30 34 2 0 0 0 0
30 64 1 0 0 0 0
31 35 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 36 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
34 69 1 0 0 0 0
35 37 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 38 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[6-carboxyhexyl-(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
4.2 InChl
InChI=1S/C28H37ClN2O6S/c1-30-24-13-9-8-12-22(24)28(23-17-16-21(29)20-25(23)38(30,36)37)31(18-10-4-2-6-14-26(32)33)19-11-5-3-7-15-27(34)35/h8-9,12-13,16-17,20,28H,2-7,10-11,14-15,18-19H2,1H3,(H,32,33)(H,34,35)
4.3 InChlKey
KVNWABLEZYXEOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)N(CCCCCCC(=O)O)CCCCCCC(=O)O
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
