3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
8.1350 -0.8757 0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 0.8895 -0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2951 -0.5040 -0.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4694 0.1087 0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0348 0.2786 0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8065 0.5398 -0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8024 -0.4972 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 1.3441 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 1.4086 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -1.0069 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 -1.0207 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9593 -0.4364 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 0.4343 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7732 1.7136 -0.5052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0461 1.9410 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -1.2218 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 -1.0594 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1188 -1.0926 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 1.5282 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2136 0.3685 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7143 -0.9077 1.0165 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2291 1.2013 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 2.6666 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 0.3089 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 -0.2387 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2651 -1.6447 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0235 0.4460 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0946 -2.7079 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4091 -1.9806 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4487 0.0165 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 -1.1698 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 -0.6383 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -0.0286 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0989 0.6530 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 2.3356 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 2.2668 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 1.6330 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 -2.1007 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 -0.6364 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -1.8706 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 0.0607 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6617 -1.2406 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -0.3609 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 1.3826 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 2.2812 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 1.9918 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 1.7235 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 2.9461 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 -2.2349 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 -0.5296 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0016 -1.4869 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4409 -2.0639 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5387 -0.3521 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 1.5847 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 2.4541 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4341 1.5453 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6246 1.2484 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6067 0.4213 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 -1.7699 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 2.0881 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 0.6631 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 3.3465 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 3.3182 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 2.1388 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 0.8394 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 -0.5493 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3840 -0.1137 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2974 -1.7057 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8512 1.4521 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 -2.7319 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7552 -2.5184 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3333 -3.7030 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 -2.1389 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7652 -2.9069 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4682 -1.1905 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6136 -1.0554 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0733 0.5519 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8007 0.2742 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 30 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 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-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
MCWVPSBQQXUCTB-OQTIOYDCSA-N
4.4 Canonical SMILES
CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
4.5 lsomeric SMILES
C/C=C(/CC[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)O)C)C)\C(C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桃仁 |
Peach Seed |
Semen Persicae |
| 芫荽 |
Coriandri Sativi Herba |
- |
7. 相关靶点
8. 相关疾病
