3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-0.5810 0.2481 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -0.8578 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 -3.4725 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5024 1.1709 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 2.7040 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -4.1101 0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8495 3.8030 0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 -0.9260 0.7020 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4058 -1.7152 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 -1.3472 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 0.5302 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 -0.1382 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 0.8985 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 0.4616 -1.9276 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4542 -0.6550 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 -1.9456 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 -2.3567 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -0.2453 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 -1.5582 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3769 1.0450 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -1.1478 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 1.4144 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 1.5109 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 2.2494 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 1.0907 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 0.2672 -3.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 -2.8403 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -2.4387 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 1.2948 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 2.8475 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 3.2157 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -1.5999 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -2.0569 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 1.8743 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9535 1.2137 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0604 1.8558 2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8841 -0.2845 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 -0.9715 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 -2.7917 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -1.5030 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 0.3448 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.9824 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 2.4119 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 1.8061 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 1.2139 -3.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 -0.4126 -3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 -0.1942 -3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 -3.1331 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5468 0.3884 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1201 2.0240 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 4.2629 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -0.6062 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -2.2532 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 -2.0159 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5426 -2.5119 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9683 -2.0226 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1622 2.9570 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9815 1.9320 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 3.6664 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4154 -4.2885 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7082 3.3939 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0343 1.4902 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0544 2.9451 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9529 1.6275 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5352 -0.5569 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 -0.7743 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8818 -0.7159 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 58 1 0 0 0 0
5 24 1 0 0 0 0
5 59 1 0 0 0 0
6 27 1 0 0 0 0
6 60 1 0 0 0 0
7 30 1 0 0 0 0
7 61 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 32 1 0 0 0 0
19 33 2 0 0 0 0
20 29 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 30 2 0 0 0 0
24 31 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
28 48 1 0 0 0 0
29 34 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,16R)-11,18,19,21-tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
4.2 InChl
InChI=1S/C30H30O7/c1-14(2)7-6-9-30(5)10-8-16-22(37-30)13-20(32)25-26(34)18-11-17(15(3)4)23-24(29(18)36-28(16)25)19(31)12-21(33)27(23)35/h7-8,10,12-13,17,31-33,35H,3,6,9,11H2,1-2,4-5H3/t17-,30-/m1/s1
4.3 InChlKey
XIAMMYUBNVLJFA-BJLXPSRBSA-N
4.4 Canonical SMILES
CC(=CCC[C@@]1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@@H](C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C)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
