3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
5.3481 1.4641 -0.2730 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 0.0694 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -2.4603 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -3.3611 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 0.7272 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 1.7214 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 0.2663 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7526 2.6775 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0928 -0.0145 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 0.8910 2.2134 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 -0.5778 -0.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2505 -2.0788 -0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7133 -2.1768 -0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2921 -0.9372 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5565 -0.4281 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 0.1621 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 0.4385 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 0.7268 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 -0.1179 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3405 0.1974 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 1.0373 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 0.7649 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0215 -0.0881 -2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 1.0967 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -0.3319 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 -2.6884 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 -2.1178 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -1.1069 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 -0.1537 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3346 -1.1972 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 -3.4208 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 0.4105 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -3.3731 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 -0.5611 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 1.4782 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 0.8347 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -0.5313 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 -0.7989 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6510 1.8290 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0827 0.1952 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 1.5333 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7141 2.2251 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3714 0.4776 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 15 1 0 0 0 0
6 42 1 0 0 0 0
7 43 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
4.3 InChlKey
ZMRGXEJKZPRBPJ-SYQHCUMBSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)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
