3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 51 0 1 0 0 0 0 0999 V2000
0.6224 2.2307 2.8225 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 1.8483 -2.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 -2.5366 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -0.1779 0.4762 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1533 1.2542 -1.0922 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 -1.1568 0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -0.8879 -1.7312 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 0.9611 0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4711 0.0076 0.1896 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2509 0.4713 0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0688 1.2705 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 2.2332 1.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1325 2.5017 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 -1.3213 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 -1.0091 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 1.2002 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -0.0263 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5249 1.4863 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 1.6847 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.9599 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 1.3477 -2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 0.8549 -2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -2.6543 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 -1.9761 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 -1.6162 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 -3.6430 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 -3.3067 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 0.6280 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 3.1016 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 3.3283 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 2.8847 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 0.6134 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5412 2.1612 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 -1.5727 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 0.8736 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 1.9822 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 2.5412 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 0.3117 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 1.8753 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 0.4417 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 1.8485 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 1.0010 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6424 -2.9747 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -1.7090 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 -4.6862 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 -4.0878 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 18 2 0 0 0 0
3 25 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 34 1 0 0 0 0
7 17 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 24 2 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,19S,22R)-22-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3,5,7,13,15-pentaene-11,17-dione
4.2 InChl
InChI=1S/C20H19ClN4O2/c1-18(2)10-14(21)19-12-9-16(26)24(19)8-7-15-20(18,23-17(27)22-15)25(19)13-6-4-3-5-11(12)13/h3-8,12,14H,9-10H2,1-2H3,(H,23,27)/t12-,14-,19-,20-/m1/s1
4.3 InChlKey
UVONJXOMGVTUQS-ANFIAMTQSA-N
4.4 Canonical SMILES
CC1(C[C@H]([C@]23[C@@H]4CC(=O)N2C=CC5=NC(=O)N[C@@]51N3C6=CC=CC=C46)Cl)C
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
