3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 98 0 1 0 0 0 0 0999 V2000
5.2703 0.7413 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 0.6540 0.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5464 -1.5337 -2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3499 -1.7531 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5273 -1.5479 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9168 1.2240 3.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 0.6229 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4522 -0.3605 0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6901 0.3910 0.7138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4065 1.0118 -0.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8010 2.0327 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 -0.3671 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -1.6395 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 1.0108 -0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7299 -1.1392 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3991 2.1160 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 0.2838 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9761 0.9412 0.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6895 -0.3354 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 2.1468 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 -1.4908 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 1.2610 -2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 -0.3744 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 2.1133 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -1.4642 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 0.7609 -0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0959 2.4449 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1746 0.2235 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0448 -0.4820 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1199 -0.1025 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2442 -1.2044 0.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1887 -0.6778 -1.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5723 -0.6628 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2328 -1.4762 -0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0578 -2.7062 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5689 -0.1405 1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7391 -0.6908 0.7828 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7573 0.8368 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7930 -1.4123 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0485 0.7446 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 -0.0097 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 0.8307 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 1.2781 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 2.3098 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 2.7863 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 -2.2692 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -2.2432 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 -1.6559 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -1.3887 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5321 2.0786 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9755 3.1031 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -0.6320 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 0.1351 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 1.0946 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9980 0.7959 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 2.0808 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 3.1268 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 -2.4715 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 2.2880 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 0.5774 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 1.1181 -3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -1.3387 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 -0.3198 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 2.3335 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8790 2.9070 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 -2.4165 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 0.6347 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8631 2.7050 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1159 2.7940 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 3.0214 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3282 0.2982 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8952 -0.5557 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5407 -0.9274 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2719 -1.0514 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6686 0.1233 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5579 -0.8111 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8329 -2.4502 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1507 -2.9523 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7970 -3.2946 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0698 -3.0415 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9702 -0.9554 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3881 0.1269 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7394 1.0563 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9738 1.4291 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7156 1.1863 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8174 -1.3756 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7234 -0.9705 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7933 -2.4613 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1078 -2.2496 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5967 1.6128 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6858 0.1907 3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7173 -0.9052 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9570 -2.2697 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2445 1.7876 4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 36 1 0 0 0 0
3 32 1 0 0 0 0
3 89 1 0 0 0 0
4 34 1 0 0 0 0
4 92 1 0 0 0 0
5 37 1 0 0 0 0
5 93 1 0 0 0 0
6 40 1 0 0 0 0
6 94 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 41 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 42 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 43 1 0 0 0 0
11 16 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 21 2 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 25 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 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 2 0 0 0 0
28 71 1 0 0 0 0
29 31 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 76 1 0 0 0 0
34 37 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1
4.3 InChlKey
MKZPNGBJJJZJMI-GBLVNJONSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)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
