3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-2.0602 -0.6949 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 -1.0042 2.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 1.1707 1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 2.3579 0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -2.0445 -2.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -2.8498 1.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -0.1232 0.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 0.7228 1.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 0.0373 -1.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 1.0550 2.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 0.8055 -1.1207 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 -0.6317 0.8646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1779 0.3065 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5316 -1.8108 0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1472 0.0437 -0.0405 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0497 1.0995 -0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5699 1.4506 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7030 -1.1649 -1.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9313 -2.0230 0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1386 0.1064 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -0.6330 0.9900 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6246 0.1011 0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3276 2.0959 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 -3.0787 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 2.3435 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 0.8533 -0.7105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8542 -2.7170 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 2.1967 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9070 1.1024 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -2.9084 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 -4.0576 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 0.7145 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9819 0.4031 2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 1.1778 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 2.0258 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8053 1.4035 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3429 2.1683 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 0.5821 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -0.1400 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -0.7345 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -0.9393 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 1.5358 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 3.1088 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 -3.8722 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4590 -2.8367 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 -3.5021 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 2.9945 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 2.9389 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 2.0862 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 -2.1105 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 -1.5100 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 2.9404 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 2.5911 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 1.6741 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 3.2240 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3625 -1.5203 -3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -3.7519 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 1.9068 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4077 0.1864 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5089 1.4393 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 -3.5766 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 -1.9976 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 -3.3853 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -4.7186 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0360 -4.6169 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -3.9675 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0730 0.5194 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 -0.4730 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6260 1.2801 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 0.1419 3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 0.1859 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6338 2.4938 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 1.2318 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2423 2.7637 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 13 1 0 0 0 0
3 54 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 19 1 0 0 0 0
6 57 1 0 0 0 0
7 21 1 0 0 0 0
7 32 1 0 0 0 0
8 22 1 0 0 0 0
8 33 1 0 0 0 0
9 26 1 0 0 0 0
9 67 1 0 0 0 0
10 32 2 0 0 0 0
11 34 1 0 0 0 0
11 36 1 0 0 0 0
11 71 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 35 2 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 37 2 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,6S,7S,9S,10S,11S,12R,13S,14R)-3,6,9,11,13,14-hexahydroxy-2-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
4.2 InChl
InChI=1S/C26H37NO10/c1-13(2)23(32)17(36-15(28)14-8-7-11-27-14)24(33)19(4)12-22(31)20(23,5)26(24,34)25(37-22)16(35-6)18(3,29)9-10-21(19,25)30/h7-8,11,13,16-17,27,29-34H,9-10,12H2,1-6H3/t16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+/m0/s1
4.3 InChlKey
RSPUHZSTRIPYQT-FZBHLKDRSA-N
4.4 Canonical SMILES
CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(CC[C@@]([C@@H]5OC)(C)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)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
