3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.5468 0.0442 -0.7646 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 0.3480 -0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 -0.6765 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 1.6667 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 -0.0485 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -1.5110 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 1.3718 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6837 -0.9485 -2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8632 1.3636 -2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -0.6360 -3.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 0.5273 0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3757 0.5746 -0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9172 -0.6925 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5227 -1.4998 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 1.3126 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -2.7382 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6156 2.4531 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1675 1.7061 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 -1.2894 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 -2.6781 2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 2.3141 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 -3.9166 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 3.4546 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -3.8865 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 3.3851 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 -0.5838 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 -0.9877 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 -1.9820 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0159 2.0591 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 1.7933 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 1.3309 -3.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -1.6477 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 -0.6966 -4.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 -0.0162 -3.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 1.4028 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 0.6545 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -1.0055 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -0.5990 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3596 0.4977 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 -2.7958 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 2.6521 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 1.6029 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 2.6809 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -2.1798 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 -2.6542 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 2.2610 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1363 -4.8573 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 4.3057 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -4.8036 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 4.1688 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8646 0.7950 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 19 2 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 22 2 0 0 0 0
16 40 1 0 0 0 0
17 23 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydrofuran-2-yl]methanol
4.2 InChl
InChI=1S/C21H26O3Si/c1-21(2,3)25(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24-19-14-15-23-20(19)16-22/h4-15,19-20,22H,16H2,1-3H3/t19-,20+/m0/s1
4.3 InChlKey
KBTVVVZXWWKUKA-VQTJNVASSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC3C=COC3CO
4.5 lsomeric SMILES
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3C=CO[C@@H]3CO
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
