3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 97 0 1 0 0 0 0 0999 V2000
2.0487 0.7643 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2074 2.5642 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 0.8531 -2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 1.9779 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0335 1.7574 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5059 -0.1567 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 2.2658 1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 0.3425 1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1294 -2.0911 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 -1.5318 -0.3822 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9411 0.2672 -0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6530 -0.6070 0.9810 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1900 1.4724 0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6590 1.9931 -0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2518 0.6713 -1.1855 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7495 0.4220 1.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0944 -0.3674 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 0.7345 -0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5405 0.1987 -0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1487 2.4488 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 1.6890 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 1.3313 -0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2739 -1.8824 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 3.0580 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 2.5538 0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1394 -0.4007 -0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7768 -1.0657 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 -1.7605 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 0.7500 0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2146 -0.9962 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4129 -0.5078 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9251 1.8198 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -1.1310 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 -2.7190 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0237 -3.4072 -0.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1416 -2.3967 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4013 -1.0870 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -4.0670 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7796 -0.6997 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6080 0.1323 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1748 -1.1671 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 -2.0253 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 1.1028 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 0.0011 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -0.6153 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 -1.2964 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -0.1488 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 3.1426 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 3.0714 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 2.3712 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 1.4078 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 -2.1574 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 -2.7488 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 3.5148 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 3.8724 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 3.3886 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 -0.4207 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -1.6309 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3138 -0.2480 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -1.7190 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -1.9637 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 -2.5747 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 -0.7110 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4754 -1.7962 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7815 -0.1828 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 3.4323 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 1.1613 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 1.9569 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 2.5569 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3897 2.1085 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7094 1.4646 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 2.7186 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4442 -0.4164 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3401 -1.3551 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -3.4499 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 -2.4403 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 3.0719 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1462 1.1380 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4219 -4.2040 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9357 -2.8408 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5998 -2.1245 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -3.3494 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 -4.5583 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 -4.8320 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6059 0.3240 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 -0.3795 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1235 1.0976 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1733 -0.9038 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0236 -2.8451 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -2.4800 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0799 -1.4379 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 66 1 0 0 0 0
3 15 1 0 0 0 0
3 67 1 0 0 0 0
4 18 1 0 0 0 0
4 68 1 0 0 0 0
5 22 1 0 0 0 0
5 69 1 0 0 0 0
6 26 1 0 0 0 0
6 37 1 0 0 0 0
7 25 1 0 0 0 0
7 77 1 0 0 0 0
8 29 1 0 0 0 0
8 78 1 0 0 0 0
9 37 2 0 0 0 0
10 30 1 0 0 0 0
10 31 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 17 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 29 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 36 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 39 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 42 1 0 0 0 0
41 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1
4.3 InChlKey
DBUCFOVFALNEOO-HWBIYQLFSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)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
