3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
2.0172 -1.6611 1.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 -0.0897 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8948 1.3151 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 -2.1500 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3873 -1.8684 -1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 0.8076 -1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5704 2.2229 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6718 3.9475 -0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 -1.2612 -0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5644 -0.9317 0.7519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1718 -1.5473 1.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0422 -1.4607 -0.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6736 0.0634 0.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4847 -0.3744 1.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6475 -1.4308 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -0.9159 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0844 -0.9385 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -1.3805 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 -2.2458 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 0.6163 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -1.1698 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 0.5617 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 -1.1925 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -0.6786 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.6283 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 -3.0202 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 1.0197 0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4234 -1.4916 -1.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6057 1.5711 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 -0.0330 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 1.9051 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8938 -1.2887 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 -0.8539 -3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6129 0.1674 0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2750 0.1587 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3190 -1.0648 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7843 0.6873 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8178 -0.8174 -0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2854 1.6424 -0.6728 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0819 0.5047 -1.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1879 2.1303 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4411 2.9481 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3717 2.7340 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9717 2.9220 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3530 1.3127 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -2.6353 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 0.8877 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 -2.4991 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -0.9681 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 0.1715 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 0.1533 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -1.2965 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 -0.8144 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 -2.4376 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 -3.2307 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -2.4028 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 -2.0682 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 -0.3149 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 1.0308 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 -0.2691 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 -1.4159 3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -0.5123 3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5248 1.0815 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 1.1058 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 0.9468 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8639 -3.4715 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 -3.5083 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 -3.3241 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 1.8238 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3087 -2.5743 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 1.8097 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 2.5053 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0916 -0.2500 3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 0.6397 3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0228 -0.9725 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 1.7069 3.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 2.3723 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 2.6471 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1645 -1.8687 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5305 -1.7052 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 0.2273 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9528 -1.0284 -3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 -1.3037 -3.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9299 0.3455 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1337 0.7634 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8670 -1.3611 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9210 0.0319 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 -0.8440 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6138 1.8191 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8185 0.4052 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5052 -1.9033 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0628 2.8432 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4850 3.2742 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9376 -1.8818 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6612 3.7767 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2958 2.7033 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5600 2.2009 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3272 3.9517 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9117 2.9843 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5317 2.5394 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7138 0.9115 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7814 4.7676 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4007 1.5955 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2608 0.2893 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1675 1.3558 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 27 1 0 0 0 0
2 34 1 0 0 0 0
3 34 1 0 0 0 0
3 39 1 0 0 0 0
4 36 1 0 0 0 0
4 91 1 0 0 0 0
5 38 1 0 0 0 0
5 94 1 0 0 0 0
6 40 1 0 0 0 0
6101 1 0 0 0 0
7 41 1 0 0 0 0
7 45 1 0 0 0 0
8 42 1 0 0 0 0
8102 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 23 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 29 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 35 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 36 1 0 0 0 0
34 84 1 0 0 0 0
35 37 2 0 0 0 0
35 85 1 0 0 0 0
36 38 1 0 0 0 0
36 86 1 0 0 0 0
37 41 1 0 0 0 0
37 87 1 0 0 0 0
38 40 1 0 0 0 0
38 88 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
45105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,34-,35+,36+,37-/m1/s1
4.3 InChlKey
MQGABSJZVJOSCX-IYZDVQGMSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)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
