3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103108 0 1 0 0 0 0 0999 V2000
6.2480 -0.0800 0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2082 -2.7659 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 3.2014 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 0.7091 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2277 -0.6792 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -1.3401 2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 -3.6060 1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 -4.0551 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3249 -1.1956 -3.2566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 0.0955 0.9880 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0603 1.7126 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5408 1.5348 0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1052 1.4168 1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2817 -0.8897 -0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6799 -0.3019 -0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6902 -0.3873 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 1.8471 0.5306 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2464 -0.0599 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 3.1486 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 0.1542 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5938 -1.2515 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 3.1523 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 -2.3632 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 1.9128 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5375 1.0880 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 0.8549 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 2.2799 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 2.0289 1.5065 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5798 -2.7008 -0.7333 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1626 -3.2482 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 -1.3017 -2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0619 -0.7486 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 2.5136 0.7704 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6534 0.7234 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 1.4077 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4918 1.9713 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 -0.6469 0.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2864 2.1150 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3630 -1.3174 1.7825 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0464 1.6860 -2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3449 2.7319 -3.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7732 -2.7388 1.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5178 -2.0037 -1.0162 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4139 -2.7261 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1990 -1.8780 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 2.2701 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 -0.8539 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 0.0603 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -1.4634 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 1.0946 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -0.7258 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 -0.3380 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 3.4321 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 3.8876 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3242 1.1168 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 -0.6237 2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 4.0541 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 3.1793 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -2.7601 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 -2.4583 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 2.9041 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 1.4469 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -0.2147 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 1.0132 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 1.1171 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 3.3461 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 1.9709 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 2.2005 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 2.8031 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1502 -3.3641 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 -4.2540 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 -3.3483 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -0.3494 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0531 -1.5351 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 -2.0641 -3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1605 0.2267 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7062 -1.4464 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4689 -0.6548 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4214 3.2683 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 -0.1621 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 0.7527 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9386 0.6048 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -3.6972 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 0.7106 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 3.5860 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 2.3366 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -1.1425 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2646 -0.7172 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 0.8927 -3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 1.3158 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 2.5331 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 3.6314 -3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2377 3.0202 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 2.0225 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4669 -3.1553 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -2.5356 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3737 -2.1977 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 -1.7723 3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 -1.2892 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 -2.8587 -2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -3.2680 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2389 -4.4764 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7836 -1.1123 -4.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 29 1 0 0 0 0
2 83 1 0 0 0 0
3 33 1 0 0 0 0
3 85 1 0 0 0 0
4 35 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
5 43 1 0 0 0 0
6 39 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
12 24 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 47 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 28 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 30 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 2 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 35 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
35 84 1 0 0 0 0
36 38 2 0 0 0 0
36 86 1 0 0 0 0
37 39 1 0 0 0 0
37 87 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S,6R)-2-[(6S)-5-hydroxy-6-[(1R,4S,5S,8R,9R,12S,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-8-yl]-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H58O9/c1-19(2)16-22(44-31-30(42)29(41)28(40)23(17-37)45-31)27(39)20(3)21-10-12-34(7)24-11-13-36-25(8-9-26(38)32(36,4)5)35(24,18-43-36)15-14-33(21,34)6/h11,13,16,20-31,37-42H,8-10,12,14-15,17-18H2,1-7H3/t20-,21+,22?,23+,24-,25-,26-,27?,28+,29+,30+,31+,33+,34-,35-,36+/m0/s1
4.3 InChlKey
KQDRBMHUHNJNGK-AYYDJOCWSA-N
4.4 Canonical SMILES
CC(C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4)C)C)C(C(C=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)OC4)C)C)C(C(C=C(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)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
