3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.7966 -0.0386 -0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -1.2756 0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 3.2962 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -1.8765 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 1.1937 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5369 -0.2874 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7189 -0.4920 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 -1.4257 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 -2.2819 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -2.1511 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 -0.7110 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4751 0.2393 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1941 -0.2898 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6727 -1.4797 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 -1.9050 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 1.0345 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1025 1.5750 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 1.9672 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 1.3870 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 0.4309 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0787 -0.9880 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 0.6651 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0222 2.8247 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 0.4993 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 -0.8297 -1.0403 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6421 4.1145 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9620 -1.3110 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -1.8845 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -1.9397 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 -3.3361 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 -2.7243 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 -2.5726 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2356 -0.8493 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 -1.0894 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 -2.5012 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -1.8044 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 -2.9517 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -1.2959 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 2.2370 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -0.0067 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 1.6697 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 3.1281 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 3.4929 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 3.0048 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7886 0.0818 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 -1.0545 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 4.1514 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 3.8536 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 5.1364 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 -2.2041 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6564 -1.5413 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 -2.8036 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 -1.5263 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -2.1370 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 -0.6274 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 27 1 0 0 0 0
6 55 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-hydroxypropan-2-yl]-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetamide
4.2 InChl
InChI=1S/C21H27NO6/c1-11(10-23)22-17(24)8-14-12(2)18-16(26-5)9-15-13(19(18)27-20(14)25)6-7-21(3,4)28-15/h9,11,23H,6-8,10H2,1-5H3,(H,22,24)/t11-/m0/s1
4.3 InChlKey
RHOFLCOUEGROTM-NSHDSACASA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CC(=O)N[C@@H](C)CO
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
