3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
4.8962 0.5835 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 0.6917 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8209 1.1304 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1816 0.0945 2.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8505 0.2026 -2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -0.0921 3.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 2.5740 -1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -4.3680 0.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 -2.4346 1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 3.8877 0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7767 3.7442 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5976 -0.6871 -1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8717 -1.2131 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 -1.1154 -0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9353 1.1735 0.4928 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6484 0.3666 -0.1577 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2305 0.6652 1.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5423 0.7418 -1.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8457 0.0839 1.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1899 0.1829 -0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7364 -2.5663 -0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6968 -2.8118 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -1.4371 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 -0.4996 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 0.4688 2.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9052 0.2960 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 -1.0613 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 0.8529 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9124 1.2469 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 -0.5059 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -3.0803 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 -1.0893 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5820 -0.3557 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5096 1.1471 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6181 1.7660 0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7536 -0.9750 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9298 -0.0895 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7657 3.2205 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2555 -0.7386 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9343 -0.6856 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2335 1.7493 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4868 1.8304 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8564 -1.0128 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -0.9130 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 -3.0709 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 -3.1730 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 -3.5111 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 1.5560 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 0.0942 3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -1.8134 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 1.6027 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5940 2.0729 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 -0.8691 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 -0.7648 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 0.5678 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 0.1692 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -2.1730 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 1.5309 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 1.4940 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 3.0847 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4000 1.6702 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 -4.7229 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8809 -2.0500 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 4.8452 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4697 -1.1024 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 17 1 0 0 0 0
4 53 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 29 1 0 0 0 0
7 60 1 0 0 0 0
8 31 1 0 0 0 0
8 62 1 0 0 0 0
9 31 2 0 0 0 0
10 38 1 0 0 0 0
10 64 1 0 0 0 0
11 38 2 0 0 0 0
12 39 1 0 0 0 0
12 65 1 0 0 0 0
13 39 2 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
14 30 1 0 0 0 0
15 35 1 0 0 0 0
15 37 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 36 2 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 38 1 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 63 1 0 0 0 0
37 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
4.2 InChl
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1
4.3 InChlKey
CTMLKIKAUFEMLE-FTNGGYTGSA-N
4.4 Canonical SMILES
C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)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
