3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
-1.5163 2.3091 0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3870 -0.5930 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 4.3432 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1145 -0.4464 1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 -0.8694 0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5301 0.4452 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8680 0.2914 -0.5977 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6688 -0.7839 0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6623 -0.3353 0.6390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5767 -1.8469 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -1.0367 -0.4452 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4958 1.4461 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -2.0854 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 1.0054 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 1.6254 -0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5604 -1.5055 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 0.2855 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 -1.2611 0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9824 -1.7625 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 1.4542 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -1.9139 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 0.2405 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4616 -1.8461 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0357 -0.4642 -0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8242 -2.3102 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 -0.4628 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -0.3451 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 3.6727 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4116 0.4941 -0.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0365 -1.0874 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 4.2513 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3293 -0.5677 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7211 -0.3504 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4488 1.6515 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6963 -0.7118 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7261 -1.4530 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9688 0.5231 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 0.7717 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -0.0418 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -0.3527 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -0.0778 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 -1.4623 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0762 -2.8177 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 2.4757 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 1.4019 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 -2.7083 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 -2.6816 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 0.9178 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.7607 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2039 2.2242 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 -0.8965 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 -2.4957 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -1.6559 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 -1.8086 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 -2.7812 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 -1.2407 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 2.3567 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 -2.9355 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -2.0080 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -1.5009 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6566 1.2473 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 -0.2652 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 -2.5077 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0200 -2.3146 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 0.1580 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -3.0708 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.8610 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -2.8431 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.0818 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3463 0.9547 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0665 -0.9158 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 -2.1616 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7904 -0.7615 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 3.9386 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 5.3432 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 3.9280 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 -0.8369 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7416 1.3145 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4690 2.1366 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1584 2.4239 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4445 -0.6914 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8919 0.1190 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7723 -1.6676 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6127 -1.0310 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6657 -2.0157 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9164 -2.1714 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9055 1.1073 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1070 1.2142 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8720 -0.0947 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 28 2 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 40 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 41 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 20 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 54 1 0 0 0 0
19 23 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 2 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 34 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
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C33H52O4/c1-19(2)22(5)20(3)16-21(4)27-10-11-28-31-29(13-15-33(27,28)9)32(8)14-12-26(36-23(6)34)17-25(32)18-30(31)37-24(7)35/h16,18-19,21-22,26-31H,10-15,17H2,1-9H3/b20-16+/t21-,22-,26+,27-,28+,29+,30-,31+,32+,33-/m1/s1
4.3 InChlKey
FGPFDZSZMIMCKM-CJCOBZAESA-N
4.4 Canonical SMILES
C[C@H](/C=C(\C)/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)OC(=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
