3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
3.8919 -0.3522 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 2.7411 -0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -0.3378 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9764 -1.7090 -0.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 2.1202 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 0.2235 0.8857 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5024 0.3946 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -0.2981 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 0.5219 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 1.8297 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 -1.8259 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7668 -0.7692 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4139 -2.5366 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7522 -1.8189 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 1.8309 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 0.7084 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.3107 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 0.6475 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 -1.3588 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -0.4262 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 1.4304 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2397 -0.2972 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5278 -1.4418 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7477 -0.1528 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 0.7894 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1080 -1.3746 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6534 0.3921 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1547 -2.4103 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 2.6871 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 1.1033 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0835 0.0946 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 -0.0092 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 1.1534 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 1.0528 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 2.3740 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 2.3832 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 -2.1256 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -2.2165 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3910 -1.2044 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8125 -0.4994 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 -3.5266 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 -2.7320 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5125 -2.5691 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0520 -1.3858 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 -2.1362 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7599 0.0720 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 -2.2565 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2225 -0.2105 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0513 0.7854 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1571 -1.6682 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8901 -1.1977 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 -0.0445 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8880 1.4615 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5797 -2.9077 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8849 -3.1724 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 2.5462 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 3.0681 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 3.4907 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8676 -0.5947 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 30 2 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 25 2 0 0 0 0
21 29 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-9-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
4.2 InChl
InChI=1S/C24H29NO5/c1-15-20-18(29-22(15)23(27)25-14-16-7-6-12-28-16)8-9-19-21(20)17(26)13-24(30-19)10-4-2-3-5-11-24/h8-9,16H,2-7,10-14H2,1H3,(H,25,27)/t16-/m0/s1
4.3 InChlKey
HULOXJFWJOBIHD-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C(OC2=C1C3=C(C=C2)OC4(CCCCCC4)CC3=O)C(=O)NC[C@@H]5CCCO5
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
