3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101108 0 1 0 0 0 0 0999 V2000
5.1735 2.3388 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 -0.1344 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6954 -2.1814 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8861 -1.3620 0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4655 -3.5203 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 2.2680 0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 1.4812 2.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 -0.6450 -0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8339 -1.2480 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 1.2946 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0116 0.5601 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9800 -0.1014 -1.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5703 -2.2313 2.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 1.4496 0.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8957 1.4264 0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6544 0.3092 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7450 0.4014 -0.5139 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2917 0.7900 -1.1459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5647 2.1729 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -0.4859 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 1.5114 -0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9007 -0.8492 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6765 1.9698 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 2.6370 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8812 0.1519 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 -0.3905 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3477 0.9962 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8469 1.0310 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 0.5316 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 1.7641 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -1.3532 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 -0.6249 0.3814 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8649 -0.8753 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9684 -1.0717 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9237 -1.7572 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -0.1160 0.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0943 -2.5978 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 1.0253 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4067 1.0404 1.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0019 -1.4271 1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0429 -0.3512 1.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5742 -2.8380 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 -0.2060 -0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2953 1.9862 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2515 0.1617 -1.6434 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7279 0.5007 -1.8494 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2091 -0.8629 0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6320 -0.5641 -1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0218 -2.0050 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -0.3999 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 3.0515 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 1.5105 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7521 0.0675 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -1.4201 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 1.9858 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 -1.4074 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -1.5373 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1026 1.9415 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0215 2.9918 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 3.0726 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 3.4497 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -0.9534 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 0.0143 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9821 1.8640 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9569 0.2732 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 1.3480 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5484 1.0769 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 0.1158 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 1.0969 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 2.6281 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5825 2.1546 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 1.2647 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -2.1072 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 -1.8852 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 -1.3581 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6404 -0.2098 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6172 -1.3403 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3278 -1.8936 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 0.0586 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 0.9046 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 1.7686 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 -1.2686 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 -0.4216 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 2.9708 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 -3.0926 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 -2.9542 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 -3.5710 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1126 0.6800 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 2.3689 4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 1.2106 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 2.8175 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9473 -0.6525 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9614 1.4940 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3400 0.0199 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5958 -1.4775 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7060 2.0294 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8723 -2.9305 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0893 -1.7668 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 -0.3047 -3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0256 0.7015 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0972 -2.9641 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 32 1 0 0 0 0
2 36 1 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 36 1 0 0 0 0
4 40 1 0 0 0 0
5 37 2 0 0 0 0
6 38 1 0 0 0 0
6 84 1 0 0 0 0
7 39 1 0 0 0 0
7 44 1 0 0 0 0
8 41 1 0 0 0 0
8 43 1 0 0 0 0
9 43 1 0 0 0 0
9 47 1 0 0 0 0
10 45 1 0 0 0 0
10 96 1 0 0 0 0
11 46 1 0 0 0 0
11 99 1 0 0 0 0
12 48 1 0 0 0 0
12100 1 0 0 0 0
13 49 1 0 0 0 0
13101 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 26 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 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 29 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 28 2 0 0 0 0
25 33 1 0 0 0 0
26 31 1 0 0 0 0
26 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
29 32 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 37 1 0 0 0 0
35 78 1 0 0 0 0
36 38 1 0 0 0 0
36 79 1 0 0 0 0
38 39 1 0 0 0 0
38 80 1 0 0 0 0
39 41 1 0 0 0 0
39 81 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 45 1 0 0 0 0
43 88 1 0 0 0 0
44 89 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
45 46 1 0 0 0 0
45 92 1 0 0 0 0
46 48 1 0 0 0 0
46 93 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
47 94 1 0 0 0 0
48 95 1 0 0 0 0
49 97 1 0 0 0 0
49 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,7R,10R,11S,14S)-14-[(2R,3R,4S,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C36H52O13/c1-17-29(48-31-27(41)26(40)25(39)22(15-37)47-31)30(43-4)28(42)32(45-17)46-20-6-9-33(2)19(14-20)5-11-35-23(33)8-10-34(3)21(7-12-36(34,35)49-35)18-13-24(38)44-16-18/h7,13,17,19-20,22-23,25-32,37,39-42H,5-6,8-12,14-16H2,1-4H3/t17-,19?,20+,22-,23-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-/m1/s1
4.3 InChlKey
ULJZNLQMTRZTJF-WPBYJKQESA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)C)O)OC)OC8C(C(C(C(O8)CO)O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5(C(=CC[C@]56[C@]4(O6)CCC3C2)C7=CC(=O)OC7)C)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
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
