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
-2.1886 -2.1964 -2.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 -1.1165 2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 -1.8534 -3.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 1.2644 -2.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 1.2032 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 -1.1227 -1.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6921 0.7061 -2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 0.7286 2.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 -0.6384 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2689 -2.1305 1.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2513 -0.4762 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 1.3461 -0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 0.8256 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4043 3.6099 -0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 4.8433 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 2.3806 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 -1.8704 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4450 -1.2726 -0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0549 -0.8585 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7298 -2.1354 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8241 -2.2727 1.2828 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1951 -0.7944 -1.8071 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7060 -2.3422 1.1933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3183 -0.8019 -2.2329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5135 -2.9312 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -0.1113 -2.5365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4265 -3.0813 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 0.3805 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0113 -2.9860 1.7213 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8495 -3.4892 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -1.3749 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -0.2951 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 0.0080 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 -2.1407 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 -1.3538 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -3.1348 3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 0.6467 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8464 -0.7604 -2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 0.6971 0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2145 1.6444 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4253 1.4297 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3818 2.9131 -0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8789 2.6834 0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5081 1.4468 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 3.5362 -0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5046 2.5850 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 3.2217 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0579 0.1678 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1340 3.0544 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5857 2.2180 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 -0.3390 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 -1.3942 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 -2.8636 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -1.3405 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 -0.0750 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -3.5408 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 -3.6154 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1987 -0.1514 -3.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 -3.2233 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -4.0792 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9782 0.9875 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -3.9856 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 -3.3772 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0358 -4.1762 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -4.0165 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 -0.8460 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -2.3229 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 1.6814 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -3.8663 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 -2.1779 3.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -3.4886 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0448 0.2903 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5359 -1.3809 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -0.9552 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.6592 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 2.6030 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5363 1.3054 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5961 3.0623 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 2.6562 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 3.6370 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4899 0.9249 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 3.4512 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 4.2349 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 3.2185 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8103 -0.6857 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1473 0.1833 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 -0.0011 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 3.4814 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 5.3081 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7579 3.9391 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7689 2.2843 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3622 3.3259 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1376 1.8734 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2059 3.0915 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2519 1.4305 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7042 1.4780 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 24 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 21 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 32 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 54 1 0 0 0 0
24 26 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 36 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 35 2 0 0 0 0
31 66 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,8S,9S,13S,14R,15R,16S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(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-11-ene-17-carboxylate
4.2 InChl
InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,32-,33+,34?/m0/s1
4.3 InChlKey
ASHBUMOFZXVPPC-YRJIJCOLSA-N
4.4 Canonical SMILES
CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
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
