3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-0.2176 -0.5125 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -1.6076 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 1.0835 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 -1.7123 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 2.0936 1.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 -3.2332 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 2.2477 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 3.2860 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 2.7793 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 0.7925 2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -1.5226 -0.7279 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7783 -1.1433 -1.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9979 0.3816 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 0.8243 -0.1851 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8103 1.2688 -0.8506 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7008 -1.8088 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -2.7095 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 -1.5493 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 -0.9601 1.5454 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 -1.8743 -3.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 1.2272 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 0.5736 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -2.5920 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 1.2024 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -3.8095 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 -1.2380 2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 2.3616 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 0.5338 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 -4.0438 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9921 1.9103 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0821 1.6001 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 0.4996 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6288 3.3172 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2017 2.3340 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 0.7657 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 0.5122 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 2.3244 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 -2.8718 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -1.5768 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 -0.8764 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 -2.4777 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5119 -2.9605 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -1.6863 -3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 -1.5974 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 0.7612 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 1.1394 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 -4.5775 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0215 -2.3125 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 -0.7286 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 -0.9103 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 -1.3412 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 -0.1420 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 0.8324 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 -5.1218 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 -4.0966 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 -3.6724 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 0.3849 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 -0.4545 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 3.0987 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 3.3865 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 4.2611 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0383 2.1560 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 3.1271 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 0.0474 3.2478 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 12 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 21 2 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 33 1 0 0 0 0
8 27 2 0 0 0 0
9 30 2 0 0 0 0
10 32 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 25 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,5R,7S,8R,11R)-2-ethylidene-11-hydroxy-8-(3-methoxy-3-oxoprop-1-en-2-yl)-5,11-dimethyl-3,9-dioxo-4,14-dioxatricyclo[6.5.1.01,5]tetradecan-7-yl] 2-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C24H30O10/c1-7-15-20(29)33-22(5)11-17(32-18(27)13(2)12-25)24(14(3)19(28)31-6)16(26)10-21(4,30)8-9-23(15,22)34-24/h7,17,25,30H,2-3,8-12H2,1,4-6H3/b15-7-/t17-,21+,22+,23+,24-/m0/s1
4.3 InChlKey
XESPVRBIIZVOLH-ZIFNIBOQSA-N
4.4 Canonical SMILES
C/C=C\1/C(=O)O[C@]2([C@@]13CC[C@@](CC(=O)[C@](O3)([C@H](C2)OC(=O)C(=C)CO)C(=C)C(=O)OC)(C)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
