3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
0.0147 -3.4520 -2.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -2.2594 2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 2.0925 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2879 3.0781 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -1.7747 0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 1.1224 1.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 -3.9515 -0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 -0.3952 1.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5507 -2.4068 -0.3289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4258 -1.4319 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 0.1187 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 -0.3370 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 0.4248 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 0.5490 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2717 -3.2757 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 -2.5894 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 1.3342 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -4.0017 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 0.8341 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 0.4363 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 1.1210 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 2.2539 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 1.6963 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 1.3514 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 1.9909 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1912 2.2453 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 2.2592 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 2.9673 -1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 -0.4915 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -3.0681 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 -0.9966 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 -1.9823 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 1.6377 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 -4.5947 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -4.4547 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -4.5884 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.4023 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -0.2541 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 0.8953 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 2.9508 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 1.3638 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7640 2.4367 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 2.9476 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 2.5848 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7816 3.9654 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
16 18 1 0 0 0 0
17 22 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,8R)-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)/t15-,20-/m1/s1
4.3 InChlKey
XHDLVMPUSXRZOS-FOIQADDNSA-N
4.4 Canonical SMILES
C1C2C(=O)NCC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6
4.5 lsomeric SMILES
C1[C@@H]2C(=O)NCC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6
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
