3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
7.5744 -0.3630 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0070 1.4276 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 -0.5504 0.2722 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3832 0.5562 -0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8193 -0.7170 -0.2694 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2983 -0.6743 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5568 -0.3581 -0.3191 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0793 0.6221 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -1.8974 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 0.6624 -0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0005 -1.9198 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 1.7698 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 1.1753 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 -1.8581 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 1.8786 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 -0.3444 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 1.7656 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 0.7583 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 -1.0483 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3150 -0.7725 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 -1.7630 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 -0.4391 -0.4658 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4765 -2.5622 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.7373 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 -0.1064 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2387 0.7652 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2972 0.2186 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3161 1.0899 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9056 1.5746 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9391 -0.6119 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2514 1.6904 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0177 2.7430 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5175 -1.9748 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 0.2998 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8900 -0.8787 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 -0.7225 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5880 -2.0914 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -2.7421 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.6993 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 -2.8557 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -1.9687 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 2.3032 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 2.4876 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 1.5713 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 1.4650 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -2.8134 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 -1.8937 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 2.7801 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 2.0259 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 -1.2083 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7069 0.5344 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -0.2025 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 2.6954 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6372 0.8445 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8194 1.6964 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 -0.6922 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -1.7890 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 -0.1019 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 -0.5249 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 -1.8972 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1412 -2.5915 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1537 -0.4186 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4170 -3.0806 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -2.9593 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 -2.8473 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 -1.0096 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9092 0.1903 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0331 0.2668 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8726 1.2760 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8436 1.9926 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8536 1.6841 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8783 -0.2745 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3583 1.7520 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8394 2.5969 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8492 0.8353 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7839 2.6745 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 2.7689 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5272 3.6979 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 -2.5886 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9099 -2.5091 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9872 -1.9164 -2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 36 1 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
18 22 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 2 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 71 1 0 0 0 0
30 33 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R,3E,5Z)-5-propan-2-ylhepta-3,5-dien-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8-10,12,20-21,24-25,27-29H,11,13-19H2,1-7H3/b10-9+,23-8+/t21-,24+,25+,27-,28+,29+,30+,31-/m1/s1
4.3 InChlKey
CSMKMAITTHWFDI-FPGKZLMTSA-N
4.4 Canonical SMILES
C/C=C(\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)/C(C)C
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
