3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 93 0 1 0 0 0 0 0999 V2000
-4.7625 -0.7736 2.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 2.0514 3.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5116 1.1430 -0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 5.2456 -1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 -5.5279 -0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -0.0738 -2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -5.5753 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -5.7988 -1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9110 1.8096 1.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3252 1.1166 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 0.1612 2.2468 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3383 -1.2146 1.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8017 1.3611 1.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1330 2.3783 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 0.4131 2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 1.8254 -0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3988 -2.3411 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 2.9704 -1.4775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1407 -3.0330 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 -4.3262 0.4161 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5022 3.9701 -1.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1662 -4.2274 -0.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9521 3.6934 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -3.5521 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -3.1940 -0.9923 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3328 -5.4508 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 3.5200 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 0.2599 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 -1.6852 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 -3.6307 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 3.2266 -2.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 -0.2321 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -1.1243 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 3.3691 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -5.1034 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 2.9451 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 2.8290 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 2.4198 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0716 2.0774 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 2.3587 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 1.9845 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7348 2.4077 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5834 1.0530 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6787 0.2744 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 -1.2370 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 1.0071 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 3.2303 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 2.7484 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 -0.4732 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 0.7129 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 1.2119 3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5442 1.1209 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 -2.6960 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 2.5484 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 2.7399 2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 -2.7070 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 -4.5650 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 4.1787 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4782 -3.6923 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 4.3889 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7788 2.9803 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 4.2812 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -4.2460 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 -2.6581 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9122 -3.7139 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7074 -5.3377 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -5.4588 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -6.4324 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 -1.5054 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -1.1375 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 5.8474 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 -3.1248 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -3.3701 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 -6.0299 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8177 2.1515 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 3.6971 -3.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 3.6364 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 0.1220 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -1.4887 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 3.5870 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 2.6966 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 -6.5372 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 3.0716 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 1.0922 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 2.0897 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 2.8182 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 2.6547 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 3.0695 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0924 -0.4293 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3224 -0.2972 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4813 0.9366 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 71 1 0 0 0 0
5 22 1 0 0 0 0
5 74 1 0 0 0 0
6 28 2 0 0 0 0
7 35 1 0 0 0 0
7 82 1 0 0 0 0
8 35 2 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 41 1 0 0 0 0
10 43 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 57 1 0 0 0 0
21 27 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 1 0 0 0 0
25 30 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 31 1 0 0 0 0
27 34 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 35 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 33 2 0 0 0 0
32 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
36 37 2 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
37 83 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
40 41 1 0 0 0 0
40 87 1 0 0 0 0
41 42 2 0 0 0 0
42 88 1 0 0 0 0
43 44 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
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2R,3R,4E,6E,8E)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid
4.2 InChl
InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1
4.3 InChlKey
PXJPQCKYDGVLKQ-RSIKLJMGSA-N
4.4 Canonical SMILES
C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)/C=C/C[C@H](C[C@H]1O)CC(=O)O)[C@H](C)[C@H](/C(=C/C=C/C(=C/C3=COC(=N3)C)/C)/C)O)O)C
4.5 lsomeric SMILES
-
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
