3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
1.7196 -0.5979 1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -0.5242 -2.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1154 -4.7440 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 3.0871 -0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6519 -2.8003 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2012 -1.8007 1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 0.7783 -1.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 1.6547 0.5821 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1088 1.1776 -0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6026 0.8662 -0.5358 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7576 -0.2551 0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2723 -0.6254 0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0074 1.9409 0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5181 0.5334 1.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9776 0.0800 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -1.0415 -0.5705 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7070 2.2342 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2867 0.4851 -1.8631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2848 2.6486 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 0.0266 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 -1.7926 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 2.9466 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 2.7274 0.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4653 -2.4308 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 0.5747 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -3.1404 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6575 -3.5143 -0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2788 2.9668 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 1.9971 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 1.6816 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 1.9556 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 0.7477 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 0.0692 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0607 -1.0629 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 0.5704 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0058 -1.6940 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6106 -0.0605 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2808 -1.1927 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3124 -3.2473 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4235 -1.2253 2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 0.2409 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 1.7731 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2614 -1.1466 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 0.9722 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 0.8698 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 -0.8081 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5057 0.8613 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0117 -1.1276 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 1.8368 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 3.0981 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 1.3588 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 3.7401 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 2.3412 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3434 0.9029 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1324 -0.3574 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9642 -1.5632 2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5169 -1.8990 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5683 3.2324 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 3.8027 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1143 2.8315 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 3.7211 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4130 -2.4275 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0209 -2.7097 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9855 1.4797 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1226 0.3362 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 0.8245 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1480 -3.9146 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8690 -3.1331 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7264 -3.6710 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 -1.2499 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 3.5538 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 3.5947 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 -0.7081 -3.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 0.9177 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 2.2089 2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 2.3680 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 -4.9683 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 1.0931 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 1.0616 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -0.1109 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2492 0.2180 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7129 1.7620 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8071 -1.4086 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1541 1.4547 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7734 0.3848 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9208 -4.1345 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2646 -3.5608 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5717 -2.5029 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1843 -1.8349 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8292 -0.2107 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5234 -1.2688 3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 70 1 0 0 0 0
2 18 1 0 0 0 0
2 73 1 0 0 0 0
3 27 1 0 0 0 0
3 77 1 0 0 0 0
4 31 2 0 0 0 0
5 36 1 0 0 0 0
5 39 1 0 0 0 0
6 38 1 0 0 0 0
6 40 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 80 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
32 33 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 83 1 0 0 0 0
35 37 2 0 0 0 0
35 84 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 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 89 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
(4R)-N-[(3,4-dimethoxyphenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
4.2 InChl
InChI=1S/C33H51NO6/c1-19(6-11-30(38)34-18-20-7-10-27(39-4)28(14-20)40-5)23-8-9-24-31-25(17-29(37)33(23,24)3)32(2)13-12-22(35)15-21(32)16-26(31)36/h7,10,14,19,21-26,29,31,35-37H,6,8-9,11-13,15-18H2,1-5H3,(H,34,38)/t19-,21+,22-,23-,24+,25+,26-,29+,31+,32+,33-/m1/s1
4.3 InChlKey
YGAIPXBEAHZWNC-NWQYTEARSA-N
4.4 Canonical SMILES
C[C@H](CCC(=O)NCC1=CC(=C(C=C1)OC)OC)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)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
