3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
0.7023 2.8535 -1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6298 1.5662 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 -0.1594 -2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6049 -1.5285 2.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 -2.2675 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2653 -2.3757 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2467 -1.2117 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 1.8653 -0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2989 1.2079 0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0434 0.8488 -0.6665 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9286 0.2538 -0.5945 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2884 -0.3837 -0.1204 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2793 0.7213 0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6461 0.2212 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3645 -0.1729 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -0.8074 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 2.4967 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 2.2645 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 1.6275 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 1.4090 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 -1.4617 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1405 1.5589 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 0.1197 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4131 -2.0199 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -1.0729 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 -0.9272 1.9998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9049 -0.5665 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 -2.0242 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 -0.1041 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0290 -1.2553 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 -0.6759 -3.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0541 0.6109 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 0.8659 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 -0.4543 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 -0.9612 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 0.3244 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 -1.4726 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 -1.4427 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 3.3611 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 2.8730 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 2.9340 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 2.8977 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 1.0764 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 2.4371 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 1.8298 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 1.1004 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5261 -1.0472 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 -2.3096 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 2.2781 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 2.1051 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 0.8361 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 -0.3195 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 0.9150 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 -2.6578 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -2.6924 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9610 -0.4619 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 2.4102 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2557 2.2383 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -2.5724 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -2.3033 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 0.9015 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1970 -0.8201 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 0.1516 -4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -1.4290 -3.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -1.0982 -3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 57 1 0 0 0 0
2 13 1 0 0 0 0
2 58 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 62 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 13 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
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S,5S,8S,9R,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
4.2 InChl
InChI=1S/C24H34O7/c1-21-7-4-17-18(24(21,29)10-6-16(21)14-11-19(26)31-13-14)5-8-22(28)12-15(25)3-9-23(17,22)20(27)30-2/h11,15-18,25,28-29H,3-10,12-13H2,1-2H3/t15-,16+,17+,18-,21+,22-,23+,24-/m0/s1
4.3 InChlKey
QQDSUUXGHQRMET-GOTKUGNCSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]3[C@@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C(=O)OC)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
