3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 1 0 0 0 0 0999 V2000
-7.7219 -3.2539 -1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0733 -0.6610 2.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5946 -5.0934 -0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2327 -2.9250 2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 3.9526 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 4.5046 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 4.5365 0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 3.5120 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 -1.1916 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0930 -1.7828 0.8674 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1402 -2.8465 0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3814 0.0595 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9227 -0.7380 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9837 -0.5163 -0.1881 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4809 -0.8155 -0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8387 -2.2924 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3365 -2.1901 2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 -1.2358 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8682 -1.8066 -1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 -2.2034 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -1.0142 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -0.3653 1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 0.4543 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 0.1828 -1.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5153 0.8833 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 -0.2299 1.7359 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5414 -1.7190 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 -4.2517 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2456 -3.0334 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 -0.0117 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -1.7891 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -1.1057 -3.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 -0.7175 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 2.1459 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2896 -2.6923 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9284 -1.1301 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 0.7243 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3491 -0.2138 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 2.8611 -0.8599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0053 3.0925 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 -1.1682 -3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 2.0287 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1094 2.0169 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 2.5369 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 3.5537 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 3.7797 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 3.6986 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 4.4702 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7175 -0.9240 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 0.7293 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 0.1503 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 -0.4421 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8754 0.1589 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4688 -1.4407 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -3.0270 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0371 -2.5363 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3121 -2.6490 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4400 -1.3940 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 -3.0143 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 -1.7271 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 -2.6507 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2608 -0.2613 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 -1.3686 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 1.4424 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 0.5997 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 1.0571 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 0.2452 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 1.1641 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7239 0.7397 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 -2.7171 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5786 -1.8636 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7878 -4.2715 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -4.6727 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 -3.5557 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6421 -2.0654 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0972 -3.6129 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 0.7446 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 -0.9188 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -2.2196 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 -2.5751 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -1.5633 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3103 -0.2089 -3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7932 -1.8156 -3.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 1.9527 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3144 -2.8839 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4458 -3.4211 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1007 -0.1716 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6581 -1.1875 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1752 -1.9257 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1838 -3.9442 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 0.0055 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 0.1251 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 -0.5413 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 3.2618 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 0.0175 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2161 -5.9787 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -0.9210 -3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -1.8110 -4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 2.7628 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 1.1157 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0688 -3.1942 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7080 3.2928 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 4.0958 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1457 5.4790 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 90 1 0 0 0 0
2 26 1 0 0 0 0
2 95 1 0 0 0 0
3 28 1 0 0 0 0
3 96 1 0 0 0 0
4 35 1 0 0 0 0
4101 1 0 0 0 0
5 39 1 0 0 0 0
5 46 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 46 2 0 0 0 0
8 47 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 49 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 22 1 0 0 0 0
12 25 1 0 0 0 0
12 50 1 0 0 0 0
13 19 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 53 1 0 0 0 0
16 19 1 0 0 0 0
16 54 1 0 0 0 0
17 21 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 26 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 22 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 38 2 0 0 0 0
23 30 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 33 1 0 0 0 0
24 37 1 0 0 0 0
24 66 1 0 0 0 0
25 34 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 30 1 0 0 0 0
26 69 1 0 0 0 0
27 32 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 33 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 41 2 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 42 2 0 0 0 0
37 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
39 43 1 0 0 0 0
39 94 1 0 0 0 0
40 45 2 0 0 0 0
40 47 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
42 44 1 0 0 0 0
42 99 1 0 0 0 0
43 44 2 0 0 0 0
43100 1 0 0 0 0
44 46 1 0 0 0 0
45 48 1 0 0 0 0
45102 1 0 0 0 0
48103 1 0 0 0 0
48104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1
4.3 InChlKey
WQHWOZANSOUSAY-LZBAHHAZSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2CC(C3C=C(C(=O)O3)C=CC4C(=C)CCC5C4(CCC(C5(C)CO)O)C)C6=CCOC6=O)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CC(C3C=C(C(=O)O3)/C=C/[C@@H]4C(=C)CC[C@H]5[C@]4(CC[C@H]([C@@]5(C)CO)O)C)C6=CCOC6=O)(C)CO)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
