3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-3.0831 2.0397 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 -1.8493 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 3.8737 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4145 0.1765 1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 -2.0488 2.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 2.8865 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -0.2626 -0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 0.1600 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 2.2805 -1.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 0.1602 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -2.0486 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 -1.1601 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4416 0.7610 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 -1.7501 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 0.8893 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 0.1687 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 -1.0894 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1524 -1.1163 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 2.1293 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 -2.9865 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 3.0011 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 -1.5422 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 -3.5144 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 2.7626 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 0.1742 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 0.8536 2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 -2.9964 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9995 -1.0776 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 2.7196 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 0.4990 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 1.9613 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -4.0542 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 -2.0239 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 -1.5867 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 -1.6356 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 4.0686 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 2.8459 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6881 -1.5455 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 -2.1784 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 -0.5230 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5559 -3.6677 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8011 -3.8752 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8824 -4.1441 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4598 0.8678 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 0.7306 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -0.0202 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 -0.7786 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 1.7993 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0748 0.2448 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 1.0567 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 -3.7074 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 2.5838 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1252 2.1565 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 -4.8991 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -3.6772 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 -4.4305 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 2.1656 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0002 0.1872 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 24 2 0 0 0 0
4 28 1 0 0 0 0
4 58 1 0 0 0 0
5 28 2 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 44 1 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
9 57 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 33 1 0 0 0 0
12 28 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 27 2 0 0 0 0
20 32 1 0 0 0 0
21 29 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
30 31 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[[2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetyl]amino]butanoic acid
4.2 InChl
InChI=1S/C23H26N2O7/c1-10(2)19(22(28)29)25-18(27)8-24-17(26)7-16-12(4)15-6-14-11(3)9-31-20(14)13(5)21(15)32-23(16)30/h6,9-10,19H,7-8H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m0/s1
4.3 InChlKey
DABDOQOBTIEPOD-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=COC2=C(C3=C(C=C12)C(=C(C(=O)O3)CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)C)C
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
