3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98104 0 1 0 0 0 0 0999 V2000
-1.5748 0.3293 0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 1.2003 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3765 -1.2595 2.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 2.8012 -0.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9210 2.9238 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 2.2451 1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7278 1.7121 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3514 4.1235 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 4.4222 -2.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 -0.5394 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -1.4693 -0.7469 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 0.8875 1.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -2.9075 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0206 0.8008 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -4.6739 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 -5.0363 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 -5.0752 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0374 1.0048 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 1.7319 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9100 -0.7206 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -3.1602 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1930 -3.5206 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 -3.5594 -1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 -5.2834 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -5.3221 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -5.6816 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 1.0999 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0347 1.8241 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6017 -0.6178 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0510 2.0240 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6190 -0.4131 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9180 0.3092 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 -0.8558 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 0.0599 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 0.6350 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5478 0.0252 1.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4509 1.0182 1.1861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7209 2.5196 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 1.4933 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3515 1.3578 0.7981 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4517 1.7134 -0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7744 3.1110 -1.4436 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1980 3.0712 -0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4140 4.4793 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3820 0.5116 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7046 0.6607 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 -4.8542 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 -5.4743 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7809 -5.5399 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8338 1.2187 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0675 2.4596 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3259 -1.7299 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -2.7098 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 -2.7107 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 -3.3325 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -3.0941 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 -3.1153 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 -3.3684 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 -4.8414 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 -6.3605 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 -4.9080 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -6.4000 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 -6.7657 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 -5.5259 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 0.4079 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 2.1033 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 1.6402 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6244 2.8402 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9215 -1.3958 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 -0.8520 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6558 3.0414 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9801 1.9788 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5407 -0.4999 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9130 -1.1493 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1463 0.0927 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8623 0.2344 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -1.3303 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 -0.6581 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 0.9900 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5628 0.7640 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 0.7144 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 2.7705 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 3.0863 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 0.7676 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 -1.9215 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 0.3473 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4323 0.9705 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 2.3632 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9365 3.2502 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 3.8817 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 2.1871 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 4.7659 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 5.2489 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 4.0395 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 5.3025 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3236 1.3824 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2203 -0.3039 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5494 0.9815 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
2 35 1 0 0 0 0
2 39 1 0 0 0 0
3 36 1 0 0 0 0
3 85 1 0 0 0 0
4 39 1 0 0 0 0
4 42 1 0 0 0 0
5 38 1 0 0 0 0
5 90 1 0 0 0 0
6 40 1 0 0 0 0
6 91 1 0 0 0 0
7 41 1 0 0 0 0
7 45 1 0 0 0 0
8 43 1 0 0 0 0
8 94 1 0 0 0 0
9 44 1 0 0 0 0
9 95 1 0 0 0 0
10 45 2 0 0 0 0
11 13 1 0 0 0 0
11 33 2 0 0 0 0
12 14 1 0 0 0 0
12 34 2 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 26 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 50 1 0 0 0 0
19 28 1 0 0 0 0
19 30 1 0 0 0 0
19 32 1 0 0 0 0
19 51 1 0 0 0 0
20 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 35 1 0 0 0 0
33 77 1 0 0 0 0
34 36 1 0 0 0 0
34 78 1 0 0 0 0
35 37 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
37 38 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
39 40 1 0 0 0 0
39 84 1 0 0 0 0
40 41 1 0 0 0 0
40 86 1 0 0 0 0
41 43 1 0 0 0 0
41 87 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 88 1 0 0 0 0
43 89 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
45 46 1 0 0 0 0
46 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-2-[(2S,3R)-1-(1-adamantylimino)-3-[(1S)-2-(1-adamantylimino)-1-hydroxyethoxy]-4-hydroxybutan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
4.2 InChl
InChI=1S/C34H52N2O10/c1-18(39)43-31-29(41)27(17-38)46-32(30(31)42)45-25(14-35-33-8-19-2-20(9-33)4-21(3-19)10-33)26(16-37)44-28(40)15-36-34-11-22-5-23(12-34)7-24(6-22)13-34/h14-15,19-32,37-38,40-42H,2-13,16-17H2,1H3/t19?,20?,21?,22?,23?,24?,25-,26+,27-,28-,29+,30+,31+,32-,33?,34?/m0/s1
4.3 InChlKey
VWPIOIFBLJCXDC-UUHFYSGYSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]([C@@H](O[C@@H]([C@@H]1O)O[C@@H](C=NC23CC4CC(C2)CC(C4)C3)[C@@H](CO)O[C@@H](C=NC56CC7CC(C5)CC(C7)C6)O)CO)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
