3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
4.4243 -1.0410 -1.6539 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8717 -0.2246 1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9797 1.4591 -0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -2.0805 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 2.6485 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -0.9899 0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -0.5932 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 1.5555 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 0.4147 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -0.6145 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 1.0206 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -1.6546 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 -0.0661 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2109 0.2535 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0392 1.6294 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -1.2874 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -0.6825 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 0.3690 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 0.4247 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 -1.8694 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 -0.8385 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 -1.9459 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 2.8358 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 1.6159 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 0.4381 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 -0.7764 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.2718 -2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 0.6128 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9593 -1.8152 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 -0.4284 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 -1.6411 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 -1.1250 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -0.0955 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 1.6624 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 1.6631 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2430 -2.2667 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 -2.3296 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9748 0.3935 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 -0.6628 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7534 -0.4081 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7056 0.2511 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7105 2.3489 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9376 2.0084 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 0.2558 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 1.3025 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 -2.7640 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2659 -2.8841 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.5978 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 2.8604 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 4.2505 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 2.5574 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 3.3484 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6346 1.5571 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 -2.7727 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9141 -0.2910 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1343 -2.4523 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 16 2 0 0 0 0
5 24 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 44 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
4.2 InChl
InChI=1S/C23H25N3O4S/c1-2-26-18-15-16(7-8-20(18)31-19-6-4-3-5-17(19)21(26)27)24-22(28)25-11-9-23(10-12-25)29-13-14-30-23/h3-8,15H,2,9-14H2,1H3,(H,24,28)
4.3 InChlKey
QNOJPHSMYKIINF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=CC(=C2)NC(=O)N3CCC4(CC3)OCCO4)SC5=CC=CC=C5C1=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
