3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-5.8335 2.9292 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8486 2.6368 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 -1.3145 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2612 0.1026 -1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2109 -2.0709 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3701 -0.5486 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 -2.1227 0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 -0.7616 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8419 0.8088 -0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3135 0.0347 0.8727 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5151 -1.2197 0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2840 -0.7917 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6597 1.9128 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3867 -2.0249 -0.7617 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6207 1.2661 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 0.0841 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 -0.1271 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3521 1.1706 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 -2.0083 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7787 -0.0394 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 -2.6888 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 -3.1867 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 -1.6363 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 -3.0263 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6424 2.6528 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0212 -1.0184 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -2.7243 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 -1.9867 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0807 3.4152 -1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -1.4684 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 -0.6173 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0654 -0.0596 -0.6117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2773 1.2983 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3399 -0.8858 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0900 1.4706 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6602 2.3799 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2856 2.7248 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8559 3.6340 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6685 3.8065 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 0.6894 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 -1.8857 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -0.1328 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 1.9725 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9252 1.7946 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 -0.5245 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8402 0.5066 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2881 -0.2524 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1432 -0.9993 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3910 0.8948 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3553 1.7668 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 -2.3883 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 -1.3362 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6949 -0.3456 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 -0.9538 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0835 0.5204 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 -3.9624 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 -3.6515 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3410 -0.9697 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -2.5400 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -3.9477 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -3.3241 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -2.6049 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3844 3.5005 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3549 -0.0798 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -0.7797 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -3.1970 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9695 2.7606 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1253 3.8810 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7761 4.2191 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -2.5181 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -1.1572 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 -1.3780 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7815 0.0691 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8065 0.6431 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8109 2.2586 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0356 -2.6006 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1431 2.8586 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1547 4.4762 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8217 4.7828 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 25 2 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 31 2 0 0 0 0
5 34 1 0 0 0 0
5 76 1 0 0 0 0
6 34 2 0 0 0 0
7 28 2 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 72 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 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
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 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 29 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 28 1 0 0 0 0
27 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 73 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
36 38 2 0 0 0 0
36 75 1 0 0 0 0
37 39 2 0 0 0 0
37 77 1 0 0 0 0
38 39 1 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetic acid
4.2 InChl
InChI=1S/C31H40N2O6/c1-19(34)31(38)16-13-25-23-10-9-21-17-22(11-14-29(21,2)24(23)12-15-30(25,31)3)33-39-18-26(35)32-27(28(36)37)20-7-5-4-6-8-20/h4-8,17,23-25,27,38H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/b33-22+/t23-,24+,25+,27+,29+,30+,31+/m1/s1
4.3 InChlKey
QDBYXULVNKQPIL-CTVFKMBTSA-N
4.4 Canonical SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)N[C@@H](C5=CC=CC=C5)C(=O)O)/CC[C@]34C)C)O
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
