3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
4.4649 -1.6553 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6849 2.0904 2.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 -2.0678 -1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 -3.1756 1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 0.8091 -0.5534 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2518 -0.4429 -0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 1.1394 -0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6196 0.2287 0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8081 0.8482 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2335 -0.6210 0.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1025 0.5083 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3675 2.0302 0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2080 -1.2667 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 -1.5114 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.5694 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0063 1.6320 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 2.6251 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 0.8223 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3921 2.9080 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -0.2828 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 2.4296 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 0.1190 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2840 -1.0862 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 0.0843 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 1.6405 0.9873 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4748 0.0833 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7842 2.1528 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5635 0.5214 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 1.8829 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6628 -0.0358 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 -1.9089 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0201 -2.9033 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3313 -0.6441 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8536 -2.4724 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 -3.9118 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 0.9040 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 0.5123 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 1.0529 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 2.2464 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 -1.6698 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 -1.8548 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -1.3346 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 -2.5736 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -0.5834 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0249 2.6621 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 1.6759 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 2.9569 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 3.2303 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 1.3069 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 2.7548 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 3.9670 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 -0.0824 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -1.3587 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9413 3.5012 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 2.2882 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0767 -0.3034 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -0.9073 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -2.1610 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 -0.5798 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 0.3950 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -1.0038 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 0.5113 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 1.9720 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4279 -1.0038 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7488 0.3767 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9574 2.7470 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 2.7087 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5393 0.5803 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6507 -0.1814 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9812 1.8402 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8456 2.6646 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 3.0542 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8075 1.0342 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1962 -0.3497 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6039 -2.3307 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 -2.2624 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8930 -0.2630 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3971 -0.3933 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8313 -3.5667 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 -2.1520 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 -4.2961 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 -3.4635 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 -4.7312 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 32 1 0 0 0 0
2 25 1 0 0 0 0
2 72 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 32 2 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 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 11 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 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 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
23 57 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
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 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 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 33 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 34 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 77 1 0 0 0 0
33 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
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
4.3 InChlKey
YBZSVMDKHBRYNB-RIQJFVKASA-N
4.4 Canonical SMILES
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)N6CCCC6
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)N6CCCC6
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
