3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
5.6283 1.5227 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 1.4420 -1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -3.1914 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 1.3165 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 3.0679 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8527 0.0251 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8348 0.2169 1.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9467 -1.8122 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0761 -0.3748 0.7896 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0008 -1.4741 0.9142 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0646 -0.8220 -0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6171 -0.8441 1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1599 0.0124 -0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5700 0.9678 0.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8574 0.8313 0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2662 -1.7062 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 0.4792 -0.9445 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3197 0.8571 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -2.2434 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 -1.8702 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -0.1659 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -0.0575 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 1.3116 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 -1.2594 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 2.0460 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 0.4558 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 1.8153 -0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9427 0.8816 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 0.8010 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4076 0.2744 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5838 0.7165 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6956 -0.3241 0.7049 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8003 -1.0456 -1.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0601 -0.6976 -0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1070 -1.2783 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 0.1255 2.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 -2.1699 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -0.1919 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8996 -1.4080 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 -0.6874 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 1.6758 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 -2.5229 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -1.1515 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 0.4169 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 -2.3060 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 -2.6962 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5189 0.6343 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 0.1056 2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -1.0789 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 0.4795 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8305 2.1102 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -1.8560 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 2.7676 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.7472 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 2.5878 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 -0.2788 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 1.3345 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 1.9935 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0442 1.0447 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2087 1.8287 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6651 0.1200 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 -0.1056 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 3.6883 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9929 -0.6526 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9733 1.6767 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 0.9180 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3688 -1.2346 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -1.9612 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6003 0.1351 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 -0.3803 -3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8018 -2.1116 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -1.4978 -3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4642 -2.5663 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6366 0.4832 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 0.7565 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5560 -0.9122 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 63 1 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 32 1 0 0 0 0
7 36 1 0 0 0 0
8 34 1 0 0 0 0
8 73 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 28 1 0 0 0 0
17 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 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
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
4.2 InChl
InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13+,15-,16-,18-,19+,20+,21-,22-,23+,24+,26-,27-,28+/m0/s1
4.3 InChlKey
QEFALKLEMZRSQY-MGCISUQCSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CC(=O)[C@H]3[C@@]2([C@@H](O1)C(=O)[C@H]4[C@H]3CC=C5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)OC)O)C)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
