3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
-0.7360 -1.4179 -3.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 -1.5310 -0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3841 1.5268 -0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 0.3033 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 2.1528 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9168 -0.8763 -2.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 1.1589 2.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -0.7287 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 1.8377 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7472 -2.2609 3.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 -0.4831 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -0.3114 -1.0910 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4905 0.0864 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6695 -0.5419 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 -1.2562 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 -1.0853 -3.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 0.8490 -3.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 -0.4392 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -1.0330 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -1.8729 -3.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 -0.8671 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5655 -0.1166 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -1.7581 -2.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 0.1847 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3874 0.5037 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 -1.4717 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 2.2634 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9046 -0.3463 2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 -1.5772 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1352 1.6939 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 3.7043 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 -2.4012 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 4.4712 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2764 -2.0661 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6834 -1.8539 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5599 4.3220 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0812 -0.9203 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7825 -3.4898 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 2.9800 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 0.4564 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4676 -3.7483 2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 -4.5193 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 2.2973 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 2.4133 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3644 1.0516 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 1.1648 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 3.5526 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 0.4703 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4170 -0.2236 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -1.1912 -4.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -0.4621 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 -2.0960 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 0.6952 -4.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 1.2857 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 1.5844 -3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 -2.4384 -3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 -2.2486 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 -0.2665 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8927 -0.1300 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 0.1673 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 -1.6731 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3013 -2.6087 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1026 1.8876 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3954 2.2839 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 4.1749 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 3.7481 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 5.5376 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 4.2173 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 -2.9408 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -1.8135 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4537 -2.3944 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6998 -2.1406 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 4.5899 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2080 5.0692 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2451 -1.1428 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0803 -0.8938 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6329 -1.3721 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 -3.2035 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2105 -4.8102 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 -3.5156 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 -4.1067 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 -4.9816 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7744 -5.3109 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6553 2.7211 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 2.9322 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7403 0.5405 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1070 0.7410 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 -3.2232 3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 3.8465 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 4.0996 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3957 3.8064 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 30 1 0 0 0 0
5 47 1 0 0 0 0
6 29 1 0 0 0 0
6 77 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 35 1 0 0 0 0
10 88 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 48 1 0 0 0 0
13 14 1 0 0 0 0
13 49 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
20 56 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 30 1 0 0 0 0
24 58 1 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
28 35 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 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
31 33 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 38 2 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 37 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 39 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 41 1 0 0 0 0
38 42 1 0 0 0 0
39 43 2 0 0 0 0
39 44 1 0 0 0 0
40 45 2 0 0 0 0
40 46 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 45 1 0 0 0 0
43 84 1 0 0 0 0
44 46 2 0 0 0 0
44 85 1 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,20S)-12-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-13-(hydroxymethyl)-19,19-dimethyl-23-propan-2-ylidene-6,10,18,21-tetraoxapentacyclo[24.2.2.07,20.08,17.09,14]triaconta-1(29),8(17),9(14),12,15,26(30),27-heptaene-5,11,22-trione
4.2 InChl
InChI=1S/C37H44O10/c1-21(2)25-14-13-23-11-9-22(10-12-23)7-6-8-29(40)44-33-31-28(47-37(3,4)34(33)46-35(25)41)16-15-26-27(19-39)30(36(42)45-32(26)31)24(17-18-38)20-43-5/h9-12,15-16,24,33-34,38-39H,6-8,13-14,17-20H2,1-5H3/t24-,33-,34+/m1/s1
4.3 InChlKey
XCLZVCDXAUXGDL-YPCYDDIISA-N
4.4 Canonical SMILES
CC(=C1CCC2=CC=C(CCCC(=O)O[C@H]3[C@@H](C(OC4=C3C5=C(C=C4)C(=C(C(=O)O5)[C@H](CCO)COC)CO)(C)C)OC1=O)C=C2)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
