3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-0.5665 0.0791 -1.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 -3.5497 1.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 1.0038 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 1.5186 0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -0.9697 -0.8687 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 -0.6577 0.1633 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -3.1795 0.9324 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 0.8875 -0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 1.9668 0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -1.4713 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8898 -1.0347 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8899 -2.5643 0.2099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5255 -0.4459 -1.1981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4288 -1.4877 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 -0.6227 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -2.9283 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -0.5605 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 -1.8463 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 2.8957 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -2.8404 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 3.0799 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 3.2343 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 1.4987 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 0.6648 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 0.9995 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 0.4260 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0655 2.0206 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 1.0723 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 2.8110 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 -0.7341 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -0.6214 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -2.9299 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 -0.6427 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 -1.2827 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 -2.4693 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 0.2630 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 -1.4783 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -2.8621 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -3.9369 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 -2.0962 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0640 -1.6862 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 3.6725 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -4.0743 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 2.2170 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 3.9772 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8668 4.2350 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 2.4685 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 1.3860 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -0.3482 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8323 2.7244 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8562 0.8748 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 3.5108 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3650 3.3663 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1203 2.1811 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 43 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
8 48 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,7S,10R,12S)-4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C20H25N5O4/c1-23-7-2-3-14(23)19(28)24-8-6-13-16(24)20(29)25-10-12(9-15(25)18(27)22-13)21-17(26)11-4-5-11/h2-3,7,11-13,15-16H,4-6,8-10H2,1H3,(H,21,26)(H,22,27)/t12-,13-,15+,16-/m0/s1
4.3 InChlKey
ZFJOUPCVGSOTEG-UGQVUOCMSA-N
4.4 Canonical SMILES
CN1C=CC=C1C(=O)N2CC[C@H]3[C@H]2C(=O)N4C[C@H](C[C@@H]4C(=O)N3)NC(=O)C5CC5
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
