3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-4.7060 -1.0112 0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 2.7798 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 0.4582 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 3.2126 -0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 1.6480 0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 -0.4451 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0322 -0.6854 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 -1.1767 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 1.0682 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3930 -2.1693 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7919 -2.6611 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2014 -2.8677 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 1.3921 -0.6496 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9582 0.5636 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -0.5834 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 0.8432 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 -1.3731 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 0.0244 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 1.8277 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -1.0821 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 1.5500 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 2.9273 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 2.1865 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 2.1918 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3620 1.0905 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 -0.0531 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5183 3.2690 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 -1.1445 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4407 -1.0671 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 -2.2315 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3933 -2.0769 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9381 -3.2411 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1420 -3.1639 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -0.1777 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 -0.2564 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0623 -0.6980 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 -1.1124 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 1.5435 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 1.5269 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -2.2747 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 -2.6602 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 -3.1808 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -3.1145 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4022 -3.9393 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9299 -2.4783 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 1.1927 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -2.2402 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 3.2747 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -1.6931 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 3.8148 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 3.2188 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 2.6313 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 2.6575 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 0.8546 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3566 1.5408 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 0.6659 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2098 -0.5036 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 0.3542 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 4.0746 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5156 3.7107 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 2.8590 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6487 -0.2242 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 -2.3018 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3309 -2.0164 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7427 -4.0873 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8837 -3.9500 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 23 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 54 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R)-9-hydroxy-1-methyl-N-[(2S)-4-phenylbutan-2-yl]spiro[8,9-dihydrofuro[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
4.2 InChl
InChI=1S/C28H33NO4/c1-18(11-12-20-9-5-3-6-10-20)29-27(31)26-19(2)24-22(32-26)13-14-23-25(24)21(30)17-28(33-23)15-7-4-8-16-28/h3,5-6,9-10,13-14,18,21,30H,4,7-8,11-12,15-17H2,1-2H3,(H,29,31)/t18-,21+/m0/s1
4.3 InChlKey
NYDKPZQCSSZGKA-GHTZIAJQSA-N
4.4 Canonical SMILES
CC1=C(OC2=C1C3=C(C=C2)OC4(CCCCC4)C[C@H]3O)C(=O)N[C@@H](C)CCC5=CC=CC=C5
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
