3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
1.1402 -2.0043 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8525 -1.7744 -2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 1.0787 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2976 -1.5739 -0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1676 -0.3039 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 0.0665 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 0.1264 0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3083 0.9395 -0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7307 1.2208 0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4519 -0.1395 0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9400 0.0676 0.8779 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8777 0.0983 -0.1427 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1460 -1.2384 0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6082 -1.0634 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 0.9565 -0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4088 2.1209 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 2.0777 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 1.5378 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 2.2764 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 -1.2777 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 0.8314 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -0.3613 0.6329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9924 0.2114 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 0.7508 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9605 -2.0018 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7194 -1.1099 -1.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3874 0.1604 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.8881 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 -0.1940 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 0.3989 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3793 0.4926 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0494 -0.4822 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 0.3534 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 1.7953 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 -0.6591 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -0.5478 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -1.8218 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 -0.6780 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -2.0560 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6790 1.2212 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6439 2.5269 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 2.9363 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 3.0632 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 1.6214 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 2.1911 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.5439 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 2.8365 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 2.9126 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -1.9505 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6854 -1.0792 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 0.1761 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 1.7565 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 1.0950 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 0.0589 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 0.0224 -2.0494 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6025 0.8472 -2.1380 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4371 1.6928 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 0.9775 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 0.1011 3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 -2.3426 -0.7313 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5404 -2.9148 -0.1010 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7284 -0.9210 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 -2.8604 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -0.2324 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 1.2502 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 -2.3740 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 -2.2510 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 -2.2525 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 -1.2784 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 0.1734 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3554 -1.1890 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9868 -0.5201 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3053 1.4615 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9847 0.5814 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7551 -2.1921 -1.4690 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 26 1 0 0 0 0
2 71 1 0 0 0 0
3 30 2 0 0 0 0
4 32 1 0 0 0 0
4 75 1 0 0 0 0
5 32 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 15 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 22 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
M ISO 4 55 2 56 2 60 2 61 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/i10D2,12D2
4.3 InChlKey
WVULKSPCQVQLCU-JHVXYEQYSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
[2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
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
