3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96101 0 1 0 0 0 0 0999 V2000
1.7707 3.1954 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -1.4582 1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 3.2581 -1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 1.6289 -2.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -0.2238 0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 2.5357 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 3.6278 1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -2.5109 0.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9002 -1.6953 -1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -0.2571 -3.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 -1.9832 -1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6472 -0.5632 0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4880 -1.4736 -2.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5750 -1.2957 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9202 0.7617 1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 1.1220 2.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 0.9638 0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2621 0.8967 -0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4444 0.9867 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2820 0.5186 -0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6391 2.3535 0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5406 -0.2360 1.6705 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6846 2.0943 -1.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4532 -0.8037 0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7534 2.3423 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 2.4639 -1.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9505 -0.5838 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 -0.2698 0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7241 0.2129 -2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 1.6315 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 -1.4170 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 2.9236 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 -1.4962 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1075 -0.3909 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6260 -1.2006 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 -2.3450 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 -1.2926 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1745 3.0136 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 -0.7849 -0.6949 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3516 -1.4785 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2560 -1.3994 -0.9206 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3526 -0.5567 -0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5769 0.3618 1.2616 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4881 -2.0208 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9959 -0.2052 1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6994 -2.1342 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 0.6108 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6630 -2.5274 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1105 -3.5899 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8854 -1.3096 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 0.0282 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 1.0408 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -0.0610 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 1.7974 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 -1.5654 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 2.3070 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 2.8250 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 3.4948 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -1.5055 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 0.1871 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 -0.3954 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7332 1.1340 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 -0.4922 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 1.9282 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 2.5253 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 1.3153 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 3.9164 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 2.0245 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 -2.8740 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -3.1138 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -1.7915 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6567 2.6343 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 4.1074 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 2.6385 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7924 0.1642 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 -1.1099 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2930 -2.4255 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5457 0.3513 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4976 1.3125 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 -1.1000 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 -2.0012 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4340 -1.7221 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8072 1.3371 3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 -0.3168 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 -3.6211 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9101 -2.1477 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6241 -2.2153 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7772 -1.5391 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8339 1.5634 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4743 -4.0639 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9134 -3.6461 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2665 -4.1793 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5841 -0.2810 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3360 -1.7415 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6694 -1.2646 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 0.4788 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 23 1 0 0 0 0
3 67 1 0 0 0 0
4 26 1 0 0 0 0
4 68 1 0 0 0 0
5 28 1 0 0 0 0
5 37 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 39 1 0 0 0 0
10 34 2 0 0 0 0
11 37 2 0 0 0 0
12 39 1 0 0 0 0
12 43 1 0 0 0 0
13 41 1 0 0 0 0
13 81 1 0 0 0 0
14 42 1 0 0 0 0
14 88 1 0 0 0 0
15 45 1 0 0 0 0
15 89 1 0 0 0 0
16 47 1 0 0 0 0
16 96 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 26 1 0 0 0 0
21 32 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 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
28 33 1 0 0 0 0
28 61 1 0 0 0 0
29 34 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
34 35 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 40 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 41 1 0 0 0 0
39 75 1 0 0 0 0
40 44 2 0 0 0 0
40 76 1 0 0 0 0
41 42 1 0 0 0 0
41 77 1 0 0 0 0
42 45 1 0 0 0 0
42 78 1 0 0 0 0
43 45 1 0 0 0 0
43 47 1 0 0 0 0
43 79 1 0 0 0 0
44 46 1 0 0 0 0
44 48 1 0 0 0 0
45 80 1 0 0 0 0
46 49 1 0 0 0 0
46 50 1 0 0 0 0
46 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
49 90 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
50 93 1 0 0 0 0
50 94 1 0 0 0 0
50 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
4.2 InChl
InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15-,17+,18+,20+,21-,22+,23+,25+,26+,27+,28-,30-,32-,33+,34?/m0/s1
4.3 InChlKey
OWJYNFLAIMDDLT-ZDQNXFGCSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)OC6C(C(C(C(O6)CO)O)O)O
4.5 lsomeric SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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
