3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 95 0 1 0 0 0 0 0999 V2000
3.2378 1.7384 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 -0.7078 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -2.9628 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 4.2549 -2.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 -1.1162 -0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -2.3955 0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 1.0567 -1.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -5.6497 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 1.4726 0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2397 2.9093 0.4716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9332 0.6790 1.6222 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9513 3.6663 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 1.5029 2.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 1.5259 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9909 2.8835 2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 2.9172 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5920 0.1146 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 2.9380 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 2.9541 0.1328 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0427 2.2977 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 0.1103 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 4.1724 -0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9093 4.0549 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 -0.2671 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5962 1.5732 0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4562 2.6941 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 2.9193 -1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 5.5029 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 -1.7082 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0671 0.2387 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -0.0046 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -3.2013 0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1270 -4.2009 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4122 -4.5747 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -5.2957 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -2.0898 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4651 -0.7470 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 -2.1400 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -4.3820 0.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7781 -3.2891 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 -3.3776 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -6.0671 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 0.9087 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 3.5126 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -0.2126 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 3.8966 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 4.6346 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 0.9577 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 1.6264 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 2.0453 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 2.7913 3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 3.4447 3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 2.9280 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 0.8808 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -0.5913 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 -0.4333 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 2.9517 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 2.0104 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 3.3812 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 2.0807 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 4.1761 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 4.1883 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 4.8489 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 0.2743 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6306 1.6120 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 2.6447 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4983 2.5953 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 2.4027 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 2.4019 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 5.5495 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 5.6616 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 6.3408 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 0.0682 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 -3.2164 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -4.1506 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1960 -5.0560 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -4.5187 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -6.1784 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 -5.6138 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9608 -2.2526 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9525 -2.1020 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 -0.5835 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -4.3299 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 4.2044 -3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 -3.3749 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -2.2909 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 -3.3524 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7797 -3.6419 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2979 -4.1520 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 -7.0887 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 -5.4423 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -6.0787 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 21 2 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 27 1 0 0 0 0
4 84 1 0 0 0 0
5 31 1 0 0 0 0
5 38 1 0 0 0 0
6 29 2 0 0 0 0
7 31 2 0 0 0 0
8 39 1 0 0 0 0
8 42 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 43 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 2 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 29 1 0 0 0 0
24 31 1 0 0 0 0
24 64 1 0 0 0 0
25 26 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
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 38 1 0 0 0 0
30 37 2 0 0 0 0
30 73 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
32 74 1 0 0 0 0
33 35 1 0 0 0 0
33 39 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
38 41 2 0 0 0 0
39 40 1 0 0 0 0
39 83 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-[(2R)-2-[(1R,2R,6S)-2-[(E)-3-hydroxy-2-[(2S,3S,6R)-6-[(E)-3-[(2S,5S)-5-[(1R)-1-methoxyethyl]oxolan-2-yl]prop-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propanoyl]-5-methylideneoxolane-2,4-dione
4.2 InChl
InChI=1S/C34H50O8/c1-19-9-7-10-24(29(19)21(3)31(36)30-32(37)23(5)40-34(30)38)17-25(18-35)33-20(2)13-14-27(42-33)12-8-11-26-15-16-28(41-26)22(4)39-6/h8,12,17,19-22,24,26-30,33,35H,5,7,9-11,13-16,18H2,1-4,6H3/b12-8+,25-17+/t19-,20-,21+,22+,24-,26+,27-,28-,29-,30+,33-/m0/s1
4.3 InChlKey
FZSYIFKMFMIEJP-LPODTCKJSA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@H]([C@@H]1[C@@H](C)C(=O)[C@@H]2C(=O)C(=C)OC2=O)/C=C(\CO)/[C@@H]3[C@H](CC[C@@H](O3)/C=C/C[C@@H]4CC[C@H](O4)[C@@H](C)OC)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
