3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
3.9536 -4.9730 0.4674 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 1.1153 -0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 -2.1967 -0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 3.1303 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2818 -0.8807 -0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 4.1336 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1829 5.3604 1.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 1.1430 -0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3581 -1.9470 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3491 2.0902 0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 0.1886 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 1.3266 -0.7803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7802 0.3948 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6247 -1.1226 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 0.8130 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0359 1.6359 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 -0.6891 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 -1.4138 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 -0.3228 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -0.2154 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6870 -2.1593 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8173 -0.1551 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 -0.8852 0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5573 -0.8805 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 1.1680 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 1.9212 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 -2.7128 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 -3.4403 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1177 1.9298 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -1.0046 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -3.7226 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3042 -0.2311 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 -3.0587 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 3.4385 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -1.7615 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 3.9835 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 1.9998 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1388 1.6247 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 0.4407 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 2.3984 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 2.0536 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 0.0587 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -0.7038 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -1.9467 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 1.6048 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 -4.2510 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 2.4453 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 2.6860 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 -0.0177 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 -1.5488 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4676 -2.3655 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 -4.0620 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -3.0299 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8259 -2.6935 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 -1.1698 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5651 -1.9881 3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -2.7194 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 3.8414 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7015 3.4476 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 5.6564 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 26 2 0 0 0 0
5 32 2 0 0 0 0
6 34 2 0 0 0 0
7 36 1 0 0 0 0
7 60 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 17 2 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
21 28 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 30 1 0 0 0 0
23 32 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
27 31 2 0 0 0 0
27 33 1 0 0 0 0
28 31 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 35 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 36 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxyacetamide
4.2 InChl
InChI=1S/C26H24FN3O6/c1-3-26(35)15-6-19-23-13(8-30(19)24(33)14(15)10-36-25(26)34)22-17(28-20(32)9-31)5-4-12-11(2)16(27)7-18(29-23)21(12)22/h6-7,17,31,35H,3-5,8-10H2,1-2H3,(H,28,32)/t17-,26-/m0/s1
4.3 InChlKey
PLXLYXLUCNZSAA-QLXKLKPCSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CO)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CO)O
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
