3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.1442 2.8800 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 -2.6232 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 2.1029 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7163 -1.0487 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 -0.7550 -0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 1.5202 -0.5770 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0325 1.1057 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 0.6450 0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8926 0.9063 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 1.5385 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4989 -0.3946 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 -1.2742 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -1.4809 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 0.4612 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -0.8917 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 -0.6088 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 0.7940 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1584 -1.8440 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 -0.1541 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 -1.4791 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 0.3296 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2557 0.2376 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2626 0.0333 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 0.7311 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 1.7316 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 1.1326 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 1.2273 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -2.2900 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 2.4102 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -1.5913 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 3.4266 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -2.8951 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 -2.2425 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 1.3200 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8608 -0.6290 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2888 0.9434 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7358 0.6807 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 2.2143 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6370 1.9941 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0452 1.0405 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 23 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[(6R,6aR)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide
4.2 InChl
InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15-/m1/s1
4.3 InChlKey
VGQOVCHZGQWAOI-VQZOTTGWSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=O)N3C=C(C[C@@H]3[C@H](N2)O)/C=C/C(=O)N)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
