3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 66 0 1 0 0 0 0 0999 V2000
-4.1589 0.7993 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 -0.2357 -0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 1.5445 0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 0.8537 0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 -2.3713 2.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 -3.8927 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 -1.9250 0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 -2.5202 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 0.3420 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 -1.6419 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 0.4071 -2.9552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 -0.2403 -3.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 3.4508 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 -1.2785 1.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3436 -2.8058 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5999 -1.5761 0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8966 -2.6408 -0.6407 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1168 -0.0119 1.9865 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8520 -1.5319 0.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7304 -0.3412 -0.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7692 -1.3775 -1.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2650 1.1514 1.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5875 -0.3095 -0.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7447 -0.5442 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 -1.1110 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 2.8617 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 1.9639 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 3.2088 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 3.2411 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 3.1369 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 3.3943 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 -1.1557 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -3.0505 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 -2.4407 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -3.5337 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -0.2052 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -1.4080 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 -0.1064 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 -1.4675 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 1.9947 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2119 -0.3616 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 -0.4031 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6434 -1.5391 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 -0.6297 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 -2.0351 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -3.1629 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 -4.6859 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 -1.1187 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -2.6182 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 1.1522 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6874 -1.7525 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 3.5744 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 2.9177 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 1.9904 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 1.8746 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 4.2090 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 2.5121 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 4.0953 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 3.2373 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 3.8470 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 2.1270 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 4.3247 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 2.5627 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1430 0.2565 -3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 -0.0777 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 14 1 0 0 0 0
5 46 1 0 0 0 0
6 15 1 0 0 0 0
6 47 1 0 0 0 0
7 16 1 0 0 0 0
7 48 1 0 0 0 0
8 17 1 0 0 0 0
8 49 1 0 0 0 0
9 18 1 0 0 0 0
9 50 1 0 0 0 0
10 19 1 0 0 0 0
10 51 1 0 0 0 0
11 24 1 0 0 0 0
11 64 1 0 0 0 0
12 25 1 0 0 0 0
12 65 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]propoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H34O13/c19-7-9-11(21)13(23)15(25)17(30-9)28-5-1-3-27-4-2-6-29-18-16(26)14(24)12(22)10(8-20)31-18/h9-26H,1-8H2/t9-,10-,11+,12+,13+,14+,15-,16-,17?,18?/m1/s1
4.3 InChlKey
FROLUYNBHPUZQU-IIZJPUEISA-N
4.4 Canonical SMILES
C(COCCCOC1C(C(C(C(O1)CO)O)O)O)COC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C(COCCCOC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
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
