3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
-2.4000 1.4115 -1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6721 -0.0611 -0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8489 -0.9675 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4529 -1.2338 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3067 0.8731 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2260 0.3572 -2.6452 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5029 -1.2026 -1.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7517 0.2526 -1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7831 -2.1794 -0.5785 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5966 -1.9748 3.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 0.4322 -0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9959 1.4120 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6964 1.7011 -0.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7443 0.1879 -0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2667 0.4174 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1547 1.6287 0.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5170 -0.8858 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0709 0.2058 0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8688 -1.0624 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 2.4864 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 0.6723 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 1.7172 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 1.7181 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -0.9052 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 2.9382 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 2.9164 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 1.2441 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0794 0.3525 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 0.3324 1.0018 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2238 -0.6299 -0.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3086 -0.7742 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 2.1699 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4670 2.7494 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5987 -0.1853 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9978 -2.1085 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7985 -1.0163 -0.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0871 -0.2517 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1398 -0.5127 0.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5400 -0.6742 -1.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4097 -1.2728 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0404 -0.9670 -1.7392 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8630 -1.4720 0.7225 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3774 -1.9719 -0.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3727 -2.7513 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6761 -0.6193 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1027 -2.4963 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 1.9586 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 0.6003 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 -0.9467 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0965 -1.7681 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 -0.1394 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 -1.3305 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -1.9329 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9514 3.3080 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 2.9363 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 1.2346 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.2639 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1504 2.0322 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 1.9804 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 -1.6613 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -1.3029 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 3.8794 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 3.8528 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 1.2655 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 0.3068 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 2.0648 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 1.1354 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 0.5944 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -0.5817 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 0.4171 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 -0.5419 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 -1.7345 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0380 -0.5926 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9177 3.2115 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 1.5614 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 2.1068 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0644 3.7664 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 2.7681 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 2.5185 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5774 -0.2017 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7772 0.8487 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -2.5073 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 -2.7450 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 -2.2736 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6779 -2.0610 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 0.7105 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0888 -0.5817 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9837 -1.5704 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0078 -0.0435 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3613 -1.3291 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3591 -0.5434 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9012 -2.9314 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7422 1.3853 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5302 0.0640 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5698 -3.2858 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3015 -3.2573 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2382 -2.8718 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8039 0.4031 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6545 -0.5950 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5731 -1.1664 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5688 -3.4289 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1684 -2.7096 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3019 -1.6842 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5060 0.6273 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0691 -2.4881 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7546 -2.6440 3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 29 1 0 0 0 0
2 37 1 0 0 0 0
3 36 1 0 0 0 0
3 89 1 0 0 0 0
4 37 1 0 0 0 0
4 42 1 0 0 0 0
5 38 1 0 0 0 0
5 93 1 0 0 0 0
6 39 1 0 0 0 0
6 94 1 0 0 0 0
7 40 1 0 0 0 0
7103 1 0 0 0 0
8 41 1 0 0 0 0
8104 1 0 0 0 0
9 43 1 0 0 0 0
9105 1 0 0 0 0
10 46 1 0 0 0 0
10106 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 25 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 31 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 2 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 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
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 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 36 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 38 1 0 0 0 0
36 85 1 0 0 0 0
37 39 1 0 0 0 0
37 86 1 0 0 0 0
38 40 1 0 0 0 0
38 87 1 0 0 0 0
39 41 1 0 0 0 0
39 88 1 0 0 0 0
40 44 1 0 0 0 0
40 45 1 0 0 0 0
41 43 1 0 0 0 0
41 90 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
42 91 1 0 0 0 0
43 92 1 0 0 0 0
44 95 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
46101 1 0 0 0 0
46102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-5,9,17,17-tetramethyl-8-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-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/C36H60O10/c1-19(16-21(38)29(42)32(4,5)43)20-10-12-34(7)23-11-13-36-24(35(23,18-44-36)15-14-33(20,34)6)8-9-25(31(36,2)3)46-30-28(41)27(40)26(39)22(17-37)45-30/h11,13,19-30,37-43H,8-10,12,14-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,33-,34+,35+,36-/m1/s1
4.3 InChlKey
PEINIOPDXITOFS-TWWORFEVSA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)O)O)O)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@H]([C@@H](C(C)(C)O)O)O)[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
