3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.2180 -3.9054 1.6615 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 1.6520 -1.1850 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3752 1.5961 1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -2.7695 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 0.7192 1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 -1.1960 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 1.3313 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 2.8355 0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 0.1027 0.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3134 -0.0512 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -1.1296 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0994 -2.0583 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 1.0584 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 -1.6343 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -0.6645 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 0.6910 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 2.4077 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 -1.2152 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 1.4442 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 1.8657 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -0.4384 -3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 0.8907 -3.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 2.6059 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 2.8052 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 0.0733 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -0.2413 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.8426 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -1.4719 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 -2.0732 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.3878 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9970 0.3856 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0165 -0.4207 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 0.8753 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.6870 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -1.6414 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 -2.8109 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 -2.5679 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 3.2537 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 2.7975 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 -2.2603 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 2.4961 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 -0.8734 -4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 1.5035 -3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 3.7712 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0081 3.3438 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 1.6212 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 3.8200 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 2.6951 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 0.4533 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 -0.6188 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0088 -1.7043 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9287 -2.7768 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 20 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
4.2 InChl
InChI=1S/C22H22ClN3O3S/c23-15-7-9-16(10-8-15)30-13-11-24-20(27)14-26-18-5-2-1-4-17(18)21(28)25-12-3-6-19(25)22(26)29/h1-2,4-5,7-10,19H,3,6,11-14H2,(H,24,27)/t19-/m0/s1
4.3 InChlKey
YOTHXHPXAYWXQQ-IBGZPJMESA-N
4.4 Canonical SMILES
C1C[C@H]2C(=O)N(C3=CC=CC=C3C(=O)N2C1)CC(=O)NCCSC4=CC=C(C=C4)Cl
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
