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
-4.0697 -0.5380 1.8738 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -4.3603 -0.0693 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 -4.8824 -1.5979 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 2.2569 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 0.1746 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -2.1677 1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 1.2797 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 0.7904 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -0.9385 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 0.9197 0.9464 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0864 0.1931 1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 2.8127 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1694 4.3118 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 3.6152 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 2.3546 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 1.9164 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 0.5998 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 0.5361 -0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2328 -0.1442 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -0.9486 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 -0.9855 1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 1.0904 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 -1.4379 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -1.8133 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6340 -2.0101 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 0.7343 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -1.2681 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 2.0479 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 -1.9019 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 -3.3322 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6581 1.3426 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 -2.5796 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 2.6416 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -3.6162 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 0.9118 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9748 2.2937 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 0.2544 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4318 -0.1530 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 4.6823 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3760 4.9577 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 3.8676 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 3.5095 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 2.9324 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6018 2.5655 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 1.0259 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -1.2062 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -2.7262 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 -0.4810 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 2.3271 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 -1.9020 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 -2.7974 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4134 1.0720 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -2.7840 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 3.3749 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 0.3376 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 1.8480 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9575 2.7558 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2740 0.4039 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0143 -0.7977 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7902 -0.7492 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 34 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 23 2 0 0 0 0
7 35 1 0 0 0 0
7 37 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 37 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 24 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
27 32 2 0 0 0 0
27 48 1 0 0 0 0
28 33 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 34 2 0 0 0 0
31 36 1 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 36 2 0 0 0 0
33 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
38 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl methyl carbonate
4.2 InChl
InChI=1S/C27H22F2N2O6S/c1-35-26(34)37-14-36-24-19(32)8-11-30-23(24)25(33)27(9-10-27)13-31(30)22-15-6-7-18(28)21(29)17(15)12-38-20-5-3-2-4-16(20)22/h2-8,11,22H,9-10,12-14H2,1H3/t22-/m0/s1
4.3 InChlKey
XNCHLCOISMLPJG-QFIPXVFZSA-N
4.4 Canonical SMILES
COC(=O)OCOC1=C2C(=O)C3(CC3)CN(N2C=CC1=O)C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
4.5 lsomeric SMILES
COC(=O)OCOC1=C2C(=O)C3(CC3)CN(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
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
