3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-5.9529 3.8679 0.2623 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.2924 -1.7101 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 0.4804 -2.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 -1.1242 -1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8270 0.6967 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9554 0.1616 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 0.4990 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 -1.2649 -1.4665 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.1827 0.1778 0.9092 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3987 1.0498 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.2995 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 0.9132 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 -2.0032 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 0.2002 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 0.5663 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 0.2772 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9212 0.6017 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 2.1023 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5752 -1.9770 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 1.7911 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 -3.3456 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 -1.9899 -2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2922 0.3529 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 2.9710 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -3.3229 2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 2.8129 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2690 -4.0050 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4603 0.6342 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7952 0.4683 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 0.4325 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 1.4951 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 -0.8665 0.9097 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2986 0.7658 1.6002 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3018 -0.0039 -1.1849 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3199 1.6299 -0.5152 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7534 -0.7813 0.7133 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7800 0.8578 1.3564 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8630 1.6546 -0.7560 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8497 0.0100 -1.3733 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9335 2.2580 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -1.4579 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 1.6768 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -3.8901 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 -1.2684 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 -2.6559 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 -2.5760 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3845 0.9782 1.0804 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3472 -0.6879 0.5267 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8325 3.7622 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9744 -3.8345 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -5.0481 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4224 -0.0555 -1.6114 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3970 1.6631 -1.1319 H 1 0 0 0 0 0 0 0 0 0 0 0
10.6968 0.5874 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 29 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 20 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
M ISO 8 32 2 33 2 34 2 35 2 36 2 37 2 38 2 39 2
M ISO 4 47 2 48 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-2,2,3,3,4,4,5,5,6,6,7,7-dodecadeuterioheptanoic acid
4.2 InChl
InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/i2D2,3D2,4D2,7D2,10D2,13D2
4.3 InChlKey
JICJBGPOMZQUBB-WUQUEXLQSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC1C2=C(C=C(C=C2)Cl)S(=O)(=O)N(C3=CC=CC=C13)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
