3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-1.8374 -3.5641 -1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 -1.3031 2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -2.8706 -2.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 -0.0046 -2.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 0.0806 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 -0.8001 -2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5026 0.3851 2.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 -2.9851 -2.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -0.1039 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -1.0209 2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 2.2469 0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3520 1.5316 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9038 1.9240 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2442 4.3372 -1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 5.1809 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 2.1005 -0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -2.5514 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4434 -1.8101 -0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1140 -1.8550 -0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8463 -2.2752 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7374 -2.5989 1.6634 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1558 -2.1490 -1.7127 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7538 -2.1422 1.6536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3304 -1.7093 -2.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1042 -3.8925 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 -1.4056 -2.5486 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6236 -3.0271 2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 -0.4448 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1216 -2.3624 2.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2914 -3.6983 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 -1.3526 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -0.4319 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -2.0579 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -1.3929 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 -0.9343 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -2.1726 3.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 1.3633 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 1.2666 0.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1461 1.4857 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 2.1247 -0.6116 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3365 3.6078 -0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9283 2.8853 -0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8686 2.6217 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 3.8330 -1.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3467 2.5772 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 3.0099 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 3.9571 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2567 2.9423 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6516 3.4550 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -0.7689 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -2.4061 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -3.2863 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 -1.0977 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 -0.8882 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 -4.5255 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 -4.4918 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -1.7145 -3.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5804 -2.9275 3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 -4.0850 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4551 0.2201 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -3.3769 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 -3.8143 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 -4.4773 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 -3.9455 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -1.0489 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -3.5259 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 0.1720 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 -2.9547 4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 -1.1982 4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -2.2244 4.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 -0.7193 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 1.4660 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6273 0.5568 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9182 1.7968 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 4.0250 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 3.0954 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 3.6815 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 2.2091 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6076 1.5486 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 2.7542 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 4.0142 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 4.5995 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0168 4.4684 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 3.8822 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 3.9771 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 5.3725 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3022 2.7308 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1953 4.0046 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0052 2.3573 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 3.1876 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6926 3.3258 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5004 4.5178 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 1.2169 -0.4761 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 32 1 0 0 0 0
3 24 1 0 0 0 0
3 66 1 0 0 0 0
4 26 1 0 0 0 0
4 67 1 0 0 0 0
5 28 1 0 0 0 0
5 37 1 0 0 0 0
6 33 1 0 0 0 0
6 71 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 38 1 0 0 0 0
10 34 2 0 0 0 0
11 37 2 0 0 0 0
12 38 1 0 0 0 0
12 42 1 0 0 0 0
13 40 1 0 0 0 0
13 78 1 0 0 0 0
14 41 1 0 0 0 0
14 85 1 0 0 0 0
15 44 1 0 0 0 0
15 86 1 0 0 0 0
16 46 1 0 0 0 0
16 93 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 50 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 51 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 52 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 32 1 0 0 0 0
28 60 1 0 0 0 0
29 34 1 0 0 0 0
29 36 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 35 2 0 0 0 0
31 65 1 0 0 0 0
34 35 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 72 1 0 0 0 0
39 43 2 0 0 0 0
39 73 1 0 0 0 0
40 41 1 0 0 0 0
40 74 1 0 0 0 0
41 44 1 0 0 0 0
41 75 1 0 0 0 0
42 44 1 0 0 0 0
42 46 1 0 0 0 0
42 76 1 0 0 0 0
43 45 1 0 0 0 0
43 47 1 0 0 0 0
44 77 1 0 0 0 0
45 48 1 0 0 0 0
45 49 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-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-carboxylic acid
4.2 InChl
InChI=1S/C33H44O16/c1-11(2)12(3)6-18(35)49-24-26-32-10-45-33(26,30(43)44)27(41)23(40)25(32)31(5)8-15(19(36)13(4)14(31)7-17(32)48-28(24)42)46-29-22(39)21(38)20(37)16(9-34)47-29/h6,8,11,13-14,16-17,20-27,29,34,37-41H,7,9-10H2,1-5H3,(H,43,44)/b12-6+/t13-,14-,16+,17+,20+,21-,22+,23+,24+,25+,26+,27-,29+,31-,32+,33-/m0/s1
4.3 InChlKey
QKJUIIHWGAGPPI-XGTKCANKSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([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)O
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
