3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
0.1438 1.4487 0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 2.1492 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7408 1.6169 -2.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -0.1912 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 4.5087 2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 2.8939 4.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 1.2558 3.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 2.1256 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -0.2601 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 -1.8268 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 -2.9986 0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0207 -4.2815 -0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -5.8841 1.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4914 3.5439 -1.8404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 2.8108 0.4512 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9505 3.1274 1.8973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2021 2.8113 2.8505 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7587 1.4096 2.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0260 1.1748 1.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9222 2.2784 -0.9581 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1651 1.7487 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7343 3.0072 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 0.2264 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8351 -0.4357 -1.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5999 0.1961 -2.1151 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6784 -0.4906 -0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3723 -0.3296 -3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 -1.4683 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1565 -0.8250 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 -2.6401 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 0.3267 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7430 -2.0356 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9299 -3.3720 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 -3.0686 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9728 -3.2430 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 1.0341 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 0.7010 -2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -4.4438 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -4.1525 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -4.8353 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4926 2.1152 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 1.7822 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 2.4893 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2540 3.4656 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 2.5544 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 3.5666 2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.6482 2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 1.8111 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 3.3387 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 2.1997 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 4.0514 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 2.7422 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 -0.0571 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 -0.3409 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -0.0335 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 0.4092 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 -0.0965 -4.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 0.1528 -3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -1.4119 -3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 5.0276 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 2.2185 4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 1.9172 2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 -0.8535 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 -1.8508 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 3.0972 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4964 0.1818 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 -1.9184 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7952 -2.1830 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 -2.5608 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 0.7550 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7387 0.1599 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -4.9718 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -4.4524 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9827 2.6625 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1936 2.0637 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -6.0152 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5102 3.6614 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 60 1 0 0 0 0
6 17 1 0 0 0 0
6 61 1 0 0 0 0
7 18 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 65 1 0 0 0 0
9 23 1 0 0 0 0
9 66 1 0 0 0 0
10 24 1 0 0 0 0
10 67 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 35 2 0 0 0 0
13 40 1 0 0 0 0
13 76 1 0 0 0 0
14 43 1 0 0 0 0
14 77 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 35 1 0 0 0 0
32 68 1 0 0 0 0
33 38 1 0 0 0 0
34 39 2 0 0 0 0
34 69 1 0 0 0 0
36 41 1 0 0 0 0
36 70 1 0 0 0 0
37 42 2 0 0 0 0
37 71 1 0 0 0 0
38 40 2 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-9-hydroxy-4-(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
4.2 InChl
InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(40-12)39-11-20-23(34)25(36)27(38)29(43-20)42-19-8-14-4-7-16(31)9-18(14)41-21(32)10-17(19)13-2-5-15(30)6-3-13/h2-7,9-10,12,19-20,22-31,33-38H,8,11H2,1H3/b17-10-/t12-,19?,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
4.3 InChlKey
LRFHJRYHICUNML-WAHMGNLFSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CC4=C(C=C(C=C4)O)OC(=O)C=C3C5=CC=C(C=C5)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/3CC4=C(C=C(C=C4)O)OC(=O)/C=C3/C5=CC=C(C=C5)O)O)O)O)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
