3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
3.8971 -2.7069 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 3.4854 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 -1.5100 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6302 1.4096 1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 -2.5802 -0.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4880 -0.2931 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2869 -0.1066 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5753 -1.0372 0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0453 -1.1284 0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6791 0.3100 0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6635 -0.3138 0.3195 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1938 0.4172 -0.4296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2786 1.3053 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 -2.3192 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 1.3610 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -1.8356 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 0.2096 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1284 -0.5836 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3317 -0.5086 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -2.0867 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 1.8864 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 0.1658 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 -0.2422 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 2.1304 -0.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1920 -0.1013 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9616 1.1970 0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9829 -2.0279 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 1.7110 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 0.3267 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8056 -0.0635 0.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0845 0.0068 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9239 0.6290 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3048 -0.6464 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4608 1.4002 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0899 2.1396 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -0.6330 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 -1.5277 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 0.6082 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 0.1712 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 2.0463 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 1.6455 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -2.9725 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 -2.8942 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 2.3740 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 1.2540 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 -2.0701 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 -2.3837 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -0.3092 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 -0.5587 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 -1.4824 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -0.5748 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 0.2207 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -1.6202 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -2.9248 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1682 2.5797 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 2.2070 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8122 -0.7747 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 0.1201 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 0.9648 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0224 -0.4382 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1894 -0.9145 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4802 1.9959 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 0.3901 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0341 1.3940 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0606 1.8960 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 2.1792 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 2.2511 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 1.4059 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7092 -1.1363 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9387 4.0531 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 -1.9467 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 1.2405 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8787 -0.6017 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 0.2135 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0384 0.3821 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7618 0.1898 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6584 -0.0685 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0700 -1.6600 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1335 -0.7194 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9957 1.9907 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1376 1.3062 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5878 1.9625 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4047 2.6381 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1141 2.4351 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8814 2.5265 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
2 70 1 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 26 1 0 0 0 0
4 72 1 0 0 0 0
5 27 2 0 0 0 0
6 29 1 0 0 0 0
6 74 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 28 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 73 1 0 0 0 0
32 35 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
4.2 InChl
InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-,26-,28+,29+/m0/s1
4.3 InChlKey
HJIKODJJEORHMZ-DNVPGCTHSA-N
4.4 Canonical SMILES
CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
4.5 lsomeric SMILES
CC[C@H]([C@@H]([C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)C(C)C
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
