3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
5.0245 -2.6502 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -1.5484 1.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 3.5997 -1.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 3.5897 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -0.8514 -0.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5671 -1.3431 -0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6122 0.0525 0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4012 -0.0704 0.3169 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0029 0.4477 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8491 -0.8029 -0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9058 -0.3067 0.7675 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7411 -2.0545 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 1.2461 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5826 0.8234 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 -2.1772 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 -1.6613 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 1.3171 0.5359 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6166 -1.2295 -0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1817 -0.1755 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 -0.0507 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 -2.5029 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 -2.2660 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 1.0069 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 1.0772 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 -0.8536 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -1.6845 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6616 2.7828 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 -1.6264 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 1.7326 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 3.4467 1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 -2.9115 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 3.4653 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0840 -0.8736 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 3.0526 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 -0.5325 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 0.4778 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 0.9779 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -2.7648 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -2.6121 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 1.9605 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 1.7774 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 0.3135 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 1.7432 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -3.1169 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 -1.6423 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7377 -2.5760 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 -1.1233 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9275 0.9774 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.7245 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 0.2141 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 -0.8436 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 0.8411 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -0.6709 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 0.3001 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 -3.0732 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 -3.1764 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -1.7676 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 -3.1514 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 -2.6751 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 0.7138 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8383 1.8477 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 0.9740 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 1.7416 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 -0.7865 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.2645 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -1.8917 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 2.0126 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 1.1461 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 2.8802 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 3.5456 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 4.4507 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2109 -3.0206 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 -2.9808 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 -3.7778 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -3.2307 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4243 4.5295 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 2.9940 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0938 -1.1723 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 0.0458 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7732 4.4626 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 75 1 0 0 0 0
2 26 2 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 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
27 30 1 0 0 0 0
27 32 2 0 0 0 0
28 31 1 0 0 0 0
28 33 2 0 0 0 0
29 34 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4-(2-carboxyethyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-18(2)20-10-15-30(26(33)34)17-16-28(6)22(25(20)30)8-9-23-27(5,13-12-24(31)32)21(19(3)4)11-14-29(23,28)7/h20-23,25H,1,3,8-17H2,2,4-7H3,(H,31,32)(H,33,34)/t20-,21-,22+,23+,25+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
OCFWERYSZNWGQD-RGAAFHQASA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CCC(=O)O)C(=C)C)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)C(=O)O
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
