3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
1.7360 0.4768 2.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 -1.0004 1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 3.3881 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 2.6509 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 -0.1854 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9698 -1.0348 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 -1.4241 -1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 -3.2140 0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 -0.8538 1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 0.4874 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 0.1624 1.0713 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7605 1.1615 0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9060 -0.2872 0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9491 -0.6830 2.1519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6949 1.4144 0.8499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7635 0.8931 -0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3185 0.0885 1.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4832 -0.5363 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 2.4120 0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6735 -1.2309 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 0.2213 -1.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8876 2.0226 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 1.9412 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -0.6923 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5880 -0.9442 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 2.4848 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 1.5715 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 0.9361 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -0.3894 -0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7797 -0.5657 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1319 0.0286 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 -1.8306 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6147 -1.3526 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2054 -2.1394 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6213 -1.4997 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 -0.5126 0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2645 -0.4262 -1.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3668 -0.5607 -0.8328 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8181 -0.5966 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4866 -0.3814 2.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 0.7058 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3545 -1.6481 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 0.3282 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 0.0665 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 -1.5201 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 2.8696 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -2.2709 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -1.2475 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 0.9457 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 2.8668 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 2.2153 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 -1.4984 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 -0.1020 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 -1.2742 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 -1.8330 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 2.2609 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 2.5681 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 3.4767 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 0.8758 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 2.0402 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 2.3653 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 1.3768 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 0.7667 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 -1.0957 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 -1.8661 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 4.1829 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4592 0.3236 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2263 0.8757 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -2.5576 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 -2.2426 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1124 -1.3685 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 -2.5179 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 0.5107 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 0.5673 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9055 -1.5074 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2705 -1.5865 -3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5674 0.1649 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -0.5259 -4.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8537 1.3343 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3325 -0.6119 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3446 0.7040 2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6037 -0.8809 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 65 1 0 0 0 0
3 19 1 0 0 0 0
3 66 1 0 0 0 0
4 22 2 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
8 34 2 0 0 0 0
9 36 1 0 0 0 0
9 40 1 0 0 0 0
10 38 1 0 0 0 0
10 79 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 49 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
33 70 1 0 0 0 0
35 36 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-12,18-dihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-13-one
4.2 InChl
InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-25,32-33,35H,5-8,10-13H2,1-4H3/t14-,16-,17-,18+,19-,20-,22-,23-,24-,25+,27-,28-,29+,30-/m0/s1
4.3 InChlKey
HGZQTHMHTBGLMG-TZUBOXRBSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CC4C5(C3C(C(=O)C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O4)C)OC)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C[C@H]4[C@@]5([C@@H]3[C@@H](C(=O)[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)OC)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
