3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
6.7076 0.0287 0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2448 1.0433 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0519 -1.2116 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0460 1.9574 1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0051 2.6322 -1.4293 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 -1.4033 -0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9854 0.0014 -0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1706 -1.2546 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9308 -0.3590 -0.8199 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5154 -0.0914 -0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1819 1.0391 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 1.0501 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 -2.5111 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -2.3130 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -0.5715 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -1.2463 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -1.9459 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2023 1.2493 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -0.8453 -2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 -2.2127 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 -0.3291 -2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 -1.2647 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 1.2178 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 0.0790 0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3408 0.3208 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 -0.0663 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 1.5946 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3840 1.1596 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 1.2931 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5003 0.8176 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0486 2.1420 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4124 -1.8686 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 0.3665 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 -0.7801 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 0.8572 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 2.0454 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 1.4778 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.7334 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 -3.1042 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 -3.1610 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 -3.3540 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -2.0780 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -1.8778 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -2.6103 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9138 1.5199 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8497 2.0634 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -0.9200 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 -1.8298 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -0.1518 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 -2.9940 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 -0.5003 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -1.2030 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3686 0.5349 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 -2.0459 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -1.5331 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 1.1222 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 2.1904 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 0.2434 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3637 1.3721 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2803 0.4331 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1628 2.2007 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2020 0.3643 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3547 0.1420 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0101 2.0062 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3490 2.6161 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1821 2.8349 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 28 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 26 2 0 0 0 0
4 28 2 0 0 0 0
5 27 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 25 2 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 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
19 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 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
28 29 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-cyanoacetate
4.2 InChl
InChI=1S/C26H35NO4/c1-5-30-24(29)20(15-27)22-9-8-21-19-7-6-17-14-18(31-16(2)28)10-12-25(17,3)23(19)11-13-26(21,22)4/h6,18-19,21,23H,5,7-14H2,1-4H3/b22-20+/t18-,19-,21-,23-,25-,26-/m0/s1
4.3 InChlKey
VNWWMZKAASJVJP-QUBJTGISSA-N
4.4 Canonical SMILES
CCOC(=O)/C(=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)/C#N
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
