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
3.6160 2.4145 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 -0.2731 -2.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0480 0.9250 1.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -2.3160 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 -3.2061 1.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5333 0.0437 -0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 1.3125 0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1991 0.3678 -0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1322 0.5951 0.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6754 -0.5232 -0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8773 -1.3101 0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1799 1.4027 -0.7154 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0012 -0.2976 1.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3320 -0.6700 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 -1.4391 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 1.5692 1.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2840 2.4744 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 2.6118 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 0.8441 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -2.3757 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -0.3517 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 0.9410 -0.9259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7721 0.2577 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4193 -2.0913 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2139 -1.7880 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -0.8476 -1.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5588 2.1586 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 0.0653 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 1.7860 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 0.8870 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1783 -0.9102 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5009 -2.2565 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 1.7262 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 0.1303 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -0.0083 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 1.7417 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -0.8425 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 -0.1853 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 -1.4154 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 -2.1093 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -2.0806 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 2.2280 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 3.3991 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 2.2582 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 2.6117 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 3.5594 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2806 1.5663 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 0.4311 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -3.0787 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 -2.9884 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 0.3407 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 -0.9073 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5743 -1.0887 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 0.3320 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 0.9156 -0.7847 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6025 0.8884 0.1702 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9427 -1.4564 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 -2.5715 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 -2.8885 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -2.5956 -2.1236 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5155 -1.2669 -2.1841 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0954 -1.4141 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 2.7959 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 2.7815 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 3.0338 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 0.5724 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 -0.8887 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -0.1989 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 0.3232 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 1.3269 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6425 2.6988 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8463 0.0798 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2040 -1.0349 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1784 -0.5200 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -3.2005 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 65 1 0 0 0 0
2 26 1 0 0 0 0
2 69 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 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 13 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 19 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 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 63 1 0 0 0 0
27 64 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 70 1 0 0 0 0
29 71 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,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-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(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1/i8D2,12D2
4.3 InChlKey
GHCZAUBVMUEKKP-PKIQRPOYSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
[2H]C1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)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
