3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
107111 0 1 0 0 0 0 0999 V2000
-3.7598 -0.2444 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 3.1647 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 4.4444 2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -2.3339 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 -1.3871 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -4.2527 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 -5.6431 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 -3.5663 0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3970 -0.8405 2.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 0.6138 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2618 2.1843 -0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0753 0.3017 -1.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5199 2.7271 0.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3860 1.0176 -0.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8130 1.9687 0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4172 -0.0261 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0786 2.9086 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 0.4252 0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2121 2.5349 -0.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6013 -1.1482 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 2.5207 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 0.4258 -1.9097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6751 4.2553 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 -1.0276 -2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 0.0171 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 0.6938 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 2.5921 2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 4.0713 0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1045 4.7430 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3204 2.2913 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 1.7890 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 0.4713 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -1.5217 0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8520 1.2247 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 -0.0858 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 -2.1643 -0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5984 -0.0755 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 -3.6009 0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9150 -3.6219 0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0728 -4.3955 -0.0944 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0887 -1.5024 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 -4.3417 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4552 -1.5803 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5876 -0.9891 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7787 -3.0373 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.4873 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 0.7123 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8785 2.1977 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2624 -1.1022 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 0.2392 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 3.9966 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 2.6970 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 0.1260 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0010 2.9309 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 -1.8095 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 -1.6058 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.9535 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 4.5220 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 4.8543 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 -1.7940 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 -1.2171 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1824 0.4994 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 -1.0527 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 0.0810 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 1.7251 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1620 0.0409 -3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 0.5880 -3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 1.6080 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 3.2973 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 2.8023 2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 4.5072 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 5.8297 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 4.5743 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 1.2365 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0794 2.7578 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2652 2.7270 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 0.7393 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 1.8267 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 2.2472 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 4.1247 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -1.3796 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 5.4150 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7330 1.5799 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 2.1286 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1802 0.6021 -3.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4744 -0.6110 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 -2.1354 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3391 0.4373 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 0.4812 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7672 -3.6186 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -3.4852 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 -4.6153 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 -2.0000 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1326 -2.0652 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4015 -1.3906 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 -4.4418 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 -5.3323 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0406 -4.2373 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4109 -5.4592 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4705 0.0917 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5552 -1.1252 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6428 -1.4591 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0134 -3.4580 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7284 -3.1120 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8427 -3.6607 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -4.0319 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2603 -0.9160 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 19 1 0 0 0 0
2 80 1 0 0 0 0
3 28 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 39 1 0 0 0 0
5 36 1 0 0 0 0
5 95 1 0 0 0 0
6 38 1 0 0 0 0
6 98 1 0 0 0 0
7 40 1 0 0 0 0
7 99 1 0 0 0 0
8 42 1 0 0 0 0
8106 1 0 0 0 0
9 43 1 0 0 0 0
9107 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 28 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
22 57 1 0 0 0 0
23 29 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 36 1 0 0 0 0
33 81 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 37 1 0 0 0 0
35 86 1 0 0 0 0
36 38 1 0 0 0 0
36 87 1 0 0 0 0
37 41 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 40 1 0 0 0 0
38 90 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
39 91 1 0 0 0 0
40 92 1 0 0 0 0
41 43 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
44100 1 0 0 0 0
44101 1 0 0 0 0
44102 1 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
45105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1
4.3 InChlKey
SLPPUMWTJMNBCW-SZHHNJADSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
4.5 lsomeric SMILES
C/C(=C\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C
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
