3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
1.8699 -2.0026 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4192 1.0292 1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 -4.0610 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1394 1.0783 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3877 0.4958 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9471 -0.2500 -0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -0.7612 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4603 -0.3201 -1.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8108 0.3136 -0.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1006 0.9686 -0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3153 1.4875 -1.3592 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8201 -0.4699 0.7793 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3665 0.3383 -1.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1849 1.5364 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 2.0584 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 -1.4406 -1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4847 -2.0223 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 -1.8878 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7419 -0.9582 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0172 2.7231 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 0.7357 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 0.0653 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 0.1183 0.9006 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8488 1.9477 -2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 2.4173 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8004 1.3263 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2228 -0.9788 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 1.2885 1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -0.4618 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -3.3301 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7224 0.6230 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5609 -3.7810 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2391 0.1044 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2394 0.3478 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7806 1.7219 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 -0.9450 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -0.0799 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 0.6749 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -0.5731 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1126 0.6644 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 1.2926 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 2.3697 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 2.5246 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 2.8583 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -2.2111 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -2.0761 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 -2.9328 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -2.6579 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6160 -2.0414 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -0.7921 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -1.7457 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 3.5368 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 3.1277 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0069 -0.0783 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 1.5729 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 1.0784 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 -0.6862 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 -0.3725 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 0.5063 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 1.1733 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 2.8259 -2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 2.2323 -3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 2.1274 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 3.3245 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5404 1.7123 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 -1.4526 2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 -1.7691 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 2.1122 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 1.7324 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 0.9695 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2895 -1.2955 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6845 0.2768 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4282 -3.2178 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 -4.8434 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 -3.6426 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1936 1.2592 3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2819 0.0227 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6527 -0.4494 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4688 2.4732 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3529 0.9934 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0382 2.2226 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 26 1 0 0 0 0
2 31 1 0 0 0 0
3 30 2 0 0 0 0
4 33 1 0 0 0 0
4 35 1 0 0 0 0
5 31 2 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 28 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
24 62 1 0 0 0 0
25 26 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
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
4.3 InChlKey
ZKHVKSAMEUAGEN-JSWGAMEVSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=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
