3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-6.0076 -1.0388 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 -2.7890 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 -3.6012 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 -1.7472 0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 1.4129 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3338 1.5211 1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 0.3834 -0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 2.5616 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 1.1094 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 0.3494 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 -0.9621 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -0.4132 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 0.6280 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3157 3.0956 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 3.4036 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1512 3.0420 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 -2.0279 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4666 -1.7050 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 0.2213 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 -0.2007 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 -1.2581 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5523 1.6560 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -1.1861 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3925 1.2043 -2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 0.7405 0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5997 -0.9469 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 -3.4259 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -2.6351 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 1.2216 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 -0.8461 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0744 -0.1563 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 1.1122 -2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 1.2766 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 1.6475 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 4.1735 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 2.5875 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 2.9091 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 3.1294 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 4.4772 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 3.2429 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2460 4.1253 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4817 2.8154 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8430 2.5570 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5624 0.3097 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6200 1.8192 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 2.6459 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 -0.4017 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 -2.1006 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9061 1.9432 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5487 -0.2000 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -1.7769 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 -0.0498 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 -3.8070 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 -3.4926 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 -4.0765 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 1.8598 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 1.6214 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 1.3288 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 1.1190 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -0.9582 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0889 -0.4289 -3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1127 -0.1251 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 0.1957 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 1.9804 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 1.1007 -3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 1.7364 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 28 2 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 66 1 0 0 0 0
6 33 2 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
7 59 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
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 49 1 0 0 0 0
25 33 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 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
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C26H33NO6/c1-13(2)10-20(24(29)30)27-21(28)9-8-16-14(3)17-11-18-19(26(5,6)7)12-32-22(18)15(4)23(17)33-25(16)31/h11-13,20H,8-10H2,1-7H3,(H,27,28)(H,29,30)/t20-/m0/s1
4.3 InChlKey
ZSHKRMKTZYJSTJ-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C(C)(C)C)C)CCC(=O)N[C@@H](CC(C)C)C(=O)O
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
