3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
8.2929 1.3796 0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 0.9960 -1.7302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7105 2.8970 2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 -2.5041 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 1.6846 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -1.3686 -0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8859 -0.5372 -1.2428 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1760 0.1613 -0.8137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0076 -1.8636 -0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2172 -0.9229 -0.4010 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2571 -2.4660 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 0.3003 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 -0.6032 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 -1.8846 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 1.0260 -1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 -0.5379 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 -0.2914 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 1.8031 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 0.9764 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 -2.9130 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5072 -0.9872 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 1.5306 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2445 -3.5469 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7524 -0.4285 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0820 0.8323 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 -2.6038 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3829 -1.3149 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9600 -0.4457 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1808 0.6043 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 0.8547 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3546 1.6741 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7878 2.6044 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3027 2.6725 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 3.2224 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 -1.2204 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 0.8193 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -2.5878 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 -1.5399 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 -3.0614 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -3.1632 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 1.2297 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 0.5709 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 -0.8586 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 -0.0602 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -2.7354 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 -1.3704 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 1.7373 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 0.3942 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 0.2575 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -1.1796 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -0.0616 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 -3.3121 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 2.2387 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 2.6333 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -2.0818 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -3.6579 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 -1.9827 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4332 2.5170 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 -4.4526 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0770 -3.8684 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4155 -1.0361 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 -2.3592 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5397 -3.1423 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 -0.7554 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 -1.5562 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 -0.2176 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7345 -1.0070 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7669 0.4261 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4693 -0.3257 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0943 1.1930 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3814 0.6311 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9791 1.4165 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 2.8983 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 3.9859 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 29 1 0 0 0 0
2 31 2 0 0 0 0
3 32 2 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 52 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 2 0 0 0 0
21 57 1 0 0 0 0
22 25 2 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 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
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
4.3 InChlKey
LUFAORPFSVMJIW-ZRJUGLEFSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
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
